#------------------------------------------------------------------------------
#$Date: 2022-11-24 01:52:25 +0200 (Thu, 24 Nov 2022) $
#$Revision: 279518 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/18/7711828.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7711828
loop_
_publ_author_name
'Makhaneva, Anastasiya Yu'
'Zakharova, Elena Yu'
'Nesterenko, Sergey N.'
'Lyssenko, Konstantin'
'Kuznetsov, Alexey N.'
_publ_section_title
;
 Merging the AuCu3- and BaAl4-based structure motifs: flux-assisted
 synthesis, crystal, and electronic structure of Ca2Pt7XP4-δ phosphide
 platinides (X=Al, Ti, and Zn)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03367D
_journal_year                    2022
_chemical_formula_moiety         'Ca2 P3.24 Pt7 Ti'
_chemical_formula_sum            'Ca2 P3.24 Pt7 Ti'
_chemical_formula_weight         1593.935
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-09-18 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.99610(10)
_cell_length_b                   3.99610(10)
_cell_length_c                   26.9074(17)
_cell_measurement_reflns_used    372
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      2.62
_cell_volume                     429.68(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            2741
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.466
_diffrn_reflns_theta_min         1.514
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    116.072
_exptl_absorpt_correction_T_max  0.0071
_exptl_absorpt_correction_T_min  0.0002
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    12.320
_exptl_crystal_description       blok
_exptl_crystal_F_000             1313.2
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.031
_refine_diff_density_max         2.167
_refine_diff_density_min         -1.464
_refine_diff_density_rms         0.442
_refine_ls_extinction_coef       0.0020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0267P)²+6.6828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0548
_reflns_Friedel_coverage         0.000
_reflns_number_gt                201
_reflns_number_total             205
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03367d2.cif
_cod_data_source_block           a
_cod_database_code               7711828
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 1.000000 1.000000 0.70725(3) 0.0198(3) Uani 1 8 d S T P . .
Pt2 Pt 0.500000 1.000000 0.57114(2) 0.0197(3) Uani 1 4 d S T P . .
Pt3 Pt 0.000000 1.000000 0.500000 0.0204(3) Uani 1 16 d S T P . .
Ca1 Ca 0.500000 0.500000 0.66618(17) 0.0237(9) Uani 1 8 d S T P . .
Ti1 Ti 0.500000 0.500000 0.500000 0.0165(9) Uani 1 16 d S T P . .
P1 P 1.000000 1.000000 0.62226(18) 0.0160(9) Uani 1 8 d S T P . .
P2 P 1.000000 0.500000 0.750000 0.029(4) Uani 0.62(4) 8 d S T . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 P2 119.928(17) . 25_766 ?
P1 Pt1 P2 119.928(17) . 1_565 ?
P2 Pt1 P2 75.586(15) 25_766 1_565 ?
P1 Pt1 P2 119.928(17) . 25_666 ?
P2 Pt1 P2 120.14(3) 25_766 25_666 ?
P2 Pt1 P2 75.586(15) 1_565 25_666 ?
P1 Pt1 P2 119.928(17) . . ?
P2 Pt1 P2 75.586(15) 25_766 . ?
P2 Pt1 P2 120.14(3) 1_565 . ?
P2 Pt1 P2 75.586(15) 25_666 . ?
P1 Pt1 Ca1 68.64(8) . . ?
P2 Pt1 Ca1 138.80(3) 25_766 . ?
P2 Pt1 Ca1 138.80(3) 1_565 . ?
P2 Pt1 Ca1 67.11(6) 25_666 . ?
P2 Pt1 Ca1 67.11(6) . . ?
P1 Pt1 Ca1 68.64(8) . 1_665 ?
P2 Pt1 Ca1 67.11(6) 25_766 1_665 ?
P2 Pt1 Ca1 67.11(6) 1_565 1_665 ?
P2 Pt1 Ca1 138.80(3) 25_666 1_665 ?
P2 Pt1 Ca1 138.80(3) . 1_665 ?
Ca1 Pt1 Ca1 137.28(16) . 1_665 ?
P1 Pt1 Ca1 68.64(8) . 1_655 ?
P2 Pt1 Ca1 67.11(6) 25_766 1_655 ?
P2 Pt1 Ca1 138.80(3) 1_565 1_655 ?
P2 Pt1 Ca1 138.80(3) 25_666 1_655 ?
P2 Pt1 Ca1 67.11(6) . 1_655 ?
Ca1 Pt1 Ca1 82.38(6) . 1_655 ?
Ca1 Pt1 Ca1 82.38(6) 1_665 1_655 ?
P1 Pt1 Ca1 68.64(8) . 1_565 ?
P2 Pt1 Ca1 138.80(3) 25_766 1_565 ?
P2 Pt1 Ca1 67.11(6) 1_565 1_565 ?
P2 Pt1 Ca1 67.11(6) 25_666 1_565 ?
P2 Pt1 Ca1 138.80(3) . 1_565 ?
Ca1 Pt1 Ca1 82.38(6) . 1_565 ?
Ca1 Pt1 Ca1 82.38(6) 1_665 1_565 ?
Ca1 Pt1 Ca1 137.28(16) 1_655 1_565 ?
P1 Pt1 Ca1 180.0 . 25_666 ?
P2 Pt1 Ca1 60.072(17) 25_766 25_666 ?
P2 Pt1 Ca1 60.072(17) 1_565 25_666 ?
P2 Pt1 Ca1 60.072(17) 25_666 25_666 ?
P2 Pt1 Ca1 60.072(17) . 25_666 ?
Ca1 Pt1 Ca1 111.36(8) . 25_666 ?
Ca1 Pt1 Ca1 111.36(8) 1_665 25_666 ?
Ca1 Pt1 Ca1 111.36(8) 1_655 25_666 ?
Ca1 Pt1 Ca1 111.36(8) 1_565 25_666 ?
P1 Pt2 P1 110.90(19) 1_455 . ?
P1 Pt2 Pt3 78.32(10) 1_455 . ?
P1 Pt2 Pt3 170.78(10) . . ?
P1 Pt2 Ti1 113.10(6) 1_455 . ?
P1 Pt2 Ti1 113.10(6) . . ?
Pt3 Pt2 Ti1 61.409(10) . . ?
P1 Pt2 Ti1 113.10(6) 1_455 1_565 ?
P1 Pt2 Ti1 113.10(6) . 1_565 ?
Pt3 Pt2 Ti1 61.409(10) . 1_565 ?
Ti1 Pt2 Ti1 92.459(18) . 1_565 ?
P1 Pt2 Pt3 170.78(10) 1_455 1_655 ?
P1 Pt2 Pt3 78.32(10) . 1_655 ?
Pt3 Pt2 Pt3 92.459(18) . 1_655 ?
Ti1 Pt2 Pt3 61.409(10) . 1_655 ?
Ti1 Pt2 Pt3 61.409(10) 1_565 1_655 ?
P1 Pt2 Pt2 54.38(5) 1_455 3_655 ?
P1 Pt2 Pt2 125.62(5) . 3_655 ?
Pt3 Pt2 Pt2 59.295(5) . 3_655 ?
Ti1 Pt2 Pt2 59.295(5) . 3_655 ?
Ti1 Pt2 Pt2 120.704(5) 1_565 3_655 ?
Pt3 Pt2 Pt2 120.704(5) 1_655 3_655 ?
P1 Pt2 Pt2 125.62(5) 1_455 3_765 ?
P1 Pt2 Pt2 54.38(5) . 3_765 ?
Pt3 Pt2 Pt2 120.705(5) . 3_765 ?
Ti1 Pt2 Pt2 120.705(5) . 3_765 ?
Ti1 Pt2 Pt2 59.295(5) 1_565 3_765 ?
Pt3 Pt2 Pt2 59.295(5) 1_655 3_765 ?
Pt2 Pt2 Pt2 180.0 3_655 3_765 ?
P1 Pt2 Pt2 54.38(5) 1_455 3_665 ?
P1 Pt2 Pt2 125.62(5) . 3_665 ?
Pt3 Pt2 Pt2 59.295(5) . 3_665 ?
Ti1 Pt2 Pt2 120.704(5) . 3_665 ?
Ti1 Pt2 Pt2 59.295(5) 1_565 3_665 ?
Pt3 Pt2 Pt2 120.705(5) 1_655 3_665 ?
Pt2 Pt2 Pt2 90.0 3_655 3_665 ?
Pt2 Pt2 Pt2 90.0 3_765 3_665 ?
P1 Pt2 Pt2 125.62(5) 1_455 3_755 ?
P1 Pt2 Pt2 54.38(5) . 3_755 ?
Pt3 Pt2 Pt2 120.704(5) . 3_755 ?
Ti1 Pt2 Pt2 59.295(5) . 3_755 ?
Ti1 Pt2 Pt2 120.705(5) 1_565 3_755 ?
Pt3 Pt2 Pt2 59.295(5) 1_655 3_755 ?
Pt2 Pt2 Pt2 90.0 3_655 3_755 ?
Pt2 Pt2 Pt2 90.0 3_765 3_755 ?
Pt2 Pt2 Pt2 180.0 3_665 3_755 ?
P1 Pt2 Ca1 63.46(7) 1_455 1_565 ?
P1 Pt2 Ca1 63.46(7) . 1_565 ?
Pt3 Pt2 Ca1 123.03(3) . 1_565 ?
Ti1 Pt2 Ca1 171.77(5) . 1_565 ?
Ti1 Pt2 Ca1 95.77(5) 1_565 1_565 ?
Pt3 Pt2 Ca1 123.03(3) 1_655 1_565 ?
Pt2 Pt2 Ca1 115.81(3) 3_655 1_565 ?
Pt2 Pt2 Ca1 64.19(3) 3_765 1_565 ?
Pt2 Pt2 Ca1 64.19(3) 3_665 1_565 ?
Pt2 Pt2 Ca1 115.81(3) 3_755 1_565 ?
P1 Pt2 Ca1 63.46(7) 1_455 . ?
P1 Pt2 Ca1 63.46(7) . . ?
Pt3 Pt2 Ca1 123.03(3) . . ?
Ti1 Pt2 Ca1 95.77(5) . . ?
Ti1 Pt2 Ca1 171.77(5) 1_565 . ?
Pt3 Pt2 Ca1 123.03(3) 1_655 . ?
Pt2 Pt2 Ca1 64.19(3) 3_655 . ?
Pt2 Pt2 Ca1 115.81(3) 3_765 . ?
Pt2 Pt2 Ca1 115.81(3) 3_665 . ?
Pt2 Pt2 Ca1 64.19(3) 3_755 . ?
Ca1 Pt2 Ca1 76.00(10) 1_565 . ?
Pt2 Pt3 Pt2 180.000(17) 19_466 3_665 ?
Pt2 Pt3 Pt2 61.410(10) 19_466 17_576 ?
Pt2 Pt3 Pt2 118.590(10) 3_665 17_576 ?
Pt2 Pt3 Pt2 92.459(18) 19_466 19_476 ?
Pt2 Pt3 Pt2 87.541(18) 3_665 19_476 ?
Pt2 Pt3 Pt2 61.410(10) 17_576 19_476 ?
Pt2 Pt3 Pt2 118.590(10) 19_466 1_455 ?
Pt2 Pt3 Pt2 61.410(10) 3_665 1_455 ?
Pt2 Pt3 Pt2 87.541(18) 17_576 1_455 ?
Pt2 Pt3 Pt2 118.590(10) 19_476 1_455 ?
Pt2 Pt3 Pt2 61.410(10) 19_466 17_676 ?
Pt2 Pt3 Pt2 118.590(10) 3_665 17_676 ?
Pt2 Pt3 Pt2 92.459(18) 17_576 17_676 ?
Pt2 Pt3 Pt2 61.410(10) 19_476 17_676 ?
Pt2 Pt3 Pt2 180.0 1_455 17_676 ?
Pt2 Pt3 Pt2 87.541(18) 19_466 3_655 ?
Pt2 Pt3 Pt2 92.459(18) 3_665 3_655 ?
Pt2 Pt3 Pt2 118.590(10) 17_576 3_655 ?
Pt2 Pt3 Pt2 180.0 19_476 3_655 ?
Pt2 Pt3 Pt2 61.410(10) 1_455 3_655 ?
Pt2 Pt3 Pt2 118.590(10) 17_676 3_655 ?
Pt2 Pt3 Pt2 118.590(10) 19_466 . ?
Pt2 Pt3 Pt2 61.410(10) 3_665 . ?
Pt2 Pt3 Pt2 180.000(17) 17_576 . ?
Pt2 Pt3 Pt2 118.590(10) 19_476 . ?
Pt2 Pt3 Pt2 92.459(18) 1_455 . ?
Pt2 Pt3 Pt2 87.541(18) 17_676 . ?
Pt2 Pt3 Pt2 61.410(10) 3_655 . ?
Pt2 Pt3 Ti1 120.705(5) 19_466 1_565 ?
Pt2 Pt3 Ti1 59.295(5) 3_665 1_565 ?
Pt2 Pt3 Ti1 120.705(5) 17_576 1_565 ?
Pt2 Pt3 Ti1 59.295(5) 19_476 1_565 ?
Pt2 Pt3 Ti1 120.705(5) 1_455 1_565 ?
Pt2 Pt3 Ti1 59.295(5) 17_676 1_565 ?
Pt2 Pt3 Ti1 120.705(5) 3_655 1_565 ?
Pt2 Pt3 Ti1 59.295(5) . 1_565 ?
Pt2 Pt3 Ti1 59.295(5) 19_466 1_455 ?
Pt2 Pt3 Ti1 120.705(5) 3_665 1_455 ?
Pt2 Pt3 Ti1 59.295(5) 17_576 1_455 ?
Pt2 Pt3 Ti1 120.705(5) 19_476 1_455 ?
Pt2 Pt3 Ti1 59.295(5) 1_455 1_455 ?
Pt2 Pt3 Ti1 120.705(5) 17_676 1_455 ?
Pt2 Pt3 Ti1 59.295(5) 3_655 1_455 ?
Pt2 Pt3 Ti1 120.705(5) . 1_455 ?
Ti1 Pt3 Ti1 180.0 1_565 1_455 ?
Pt2 Pt3 Ti1 59.295(5) 19_466 . ?
Pt2 Pt3 Ti1 120.705(5) 3_665 . ?
Pt2 Pt3 Ti1 120.705(5) 17_576 . ?
Pt2 Pt3 Ti1 120.705(5) 19_476 . ?
Pt2 Pt3 Ti1 120.705(5) 1_455 . ?
Pt2 Pt3 Ti1 59.295(5) 17_676 . ?
Pt2 Pt3 Ti1 59.295(5) 3_655 . ?
Pt2 Pt3 Ti1 59.295(5) . . ?
Ti1 Pt3 Ti1 90.0 1_565 . ?
Ti1 Pt3 Ti1 90.0 1_455 . ?
Pt2 Pt3 Ti1 120.705(5) 19_466 1_465 ?
Pt2 Pt3 Ti1 59.295(5) 3_665 1_465 ?
Pt2 Pt3 Ti1 59.295(5) 17_576 1_465 ?
Pt2 Pt3 Ti1 59.295(5) 19_476 1_465 ?
Pt2 Pt3 Ti1 59.295(5) 1_455 1_465 ?
Pt2 Pt3 Ti1 120.705(5) 17_676 1_465 ?
Pt2 Pt3 Ti1 120.705(5) 3_655 1_465 ?
Pt2 Pt3 Ti1 120.705(5) . 1_465 ?
Ti1 Pt3 Ti1 90.0 1_565 1_465 ?
Ti1 Pt3 Ti1 90.0 1_455 1_465 ?
Ti1 Pt3 Ti1 180.0 . 1_465 ?
P2 Ca1 P2 55.92(7) 25_666 . ?
P2 Ca1 P2 83.07(12) 25_666 25_656 ?
P2 Ca1 P2 55.92(7) . 25_656 ?
P2 Ca1 P2 55.92(7) 25_666 1_455 ?
P2 Ca1 P2 83.07(12) . 1_455 ?
P2 Ca1 P2 55.92(7) 25_656 1_455 ?
P2 Ca1 Pt1 44.82(4) 25_666 . ?
P2 Ca1 Pt1 44.82(4) . . ?
P2 Ca1 Pt1 99.44(11) 25_656 . ?
P2 Ca1 Pt1 99.44(11) 1_455 . ?
P2 Ca1 Pt1 99.44(11) 25_666 1_445 ?
P2 Ca1 Pt1 99.44(11) . 1_445 ?
P2 Ca1 Pt1 44.82(4) 25_656 1_445 ?
P2 Ca1 Pt1 44.82(4) 1_455 1_445 ?
Pt1 Ca1 Pt1 137.28(16) . 1_445 ?
P2 Ca1 Pt1 99.44(11) 25_666 1_545 ?
P2 Ca1 Pt1 44.82(4) . 1_545 ?
P2 Ca1 Pt1 44.82(4) 25_656 1_545 ?
P2 Ca1 Pt1 99.44(11) 1_455 1_545 ?
Pt1 Ca1 Pt1 82.38(6) . 1_545 ?
Pt1 Ca1 Pt1 82.38(6) 1_445 1_545 ?
P2 Ca1 Pt1 44.82(4) 25_666 1_455 ?
P2 Ca1 Pt1 99.44(11) . 1_455 ?
P2 Ca1 Pt1 99.44(11) 25_656 1_455 ?
P2 Ca1 Pt1 44.82(4) 1_455 1_455 ?
Pt1 Ca1 Pt1 82.38(6) . 1_455 ?
Pt1 Ca1 Pt1 82.38(6) 1_445 1_455 ?
Pt1 Ca1 Pt1 137.28(16) 1_545 1_455 ?
P2 Ca1 P1 81.73(8) 25_666 . ?
P2 Ca1 P1 81.73(8) . . ?
P2 Ca1 P1 136.17(10) 25_656 . ?
P2 Ca1 P1 136.17(10) 1_455 . ?
Pt1 Ca1 P1 44.06(9) . . ?
Pt1 Ca1 P1 178.67(18) 1_445 . ?
Pt1 Ca1 P1 98.08(3) 1_545 . ?
Pt1 Ca1 P1 98.08(3) 1_455 . ?
P2 Ca1 P1 136.17(10) 25_666 1_445 ?
P2 Ca1 P1 136.17(10) . 1_445 ?
P2 Ca1 P1 81.73(8) 25_656 1_445 ?
P2 Ca1 P1 81.73(8) 1_455 1_445 ?
Pt1 Ca1 P1 178.67(18) . 1_445 ?
Pt1 Ca1 P1 44.06(9) 1_445 1_445 ?
Pt1 Ca1 P1 98.08(3) 1_545 1_445 ?
Pt1 Ca1 P1 98.08(3) 1_455 1_445 ?
P1 Ca1 P1 134.6(2) . 1_445 ?
P2 Ca1 P1 81.73(8) 25_666 1_455 ?
P2 Ca1 P1 136.17(10) . 1_455 ?
P2 Ca1 P1 136.17(10) 25_656 1_455 ?
P2 Ca1 P1 81.73(8) 1_455 1_455 ?
Pt1 Ca1 P1 98.08(3) . 1_455 ?
Pt1 Ca1 P1 98.08(3) 1_445 1_455 ?
Pt1 Ca1 P1 178.67(18) 1_545 1_455 ?
Pt1 Ca1 P1 44.06(9) 1_455 1_455 ?
P1 Ca1 P1 81.44(8) . 1_455 ?
P1 Ca1 P1 81.44(8) 1_445 1_455 ?
P2 Ca1 P1 136.17(10) 25_666 1_545 ?
P2 Ca1 P1 81.73(8) . 1_545 ?
P2 Ca1 P1 81.73(8) 25_656 1_545 ?
P2 Ca1 P1 136.17(10) 1_455 1_545 ?
Pt1 Ca1 P1 98.08(3) . 1_545 ?
Pt1 Ca1 P1 98.08(3) 1_445 1_545 ?
Pt1 Ca1 P1 44.06(9) 1_545 1_545 ?
Pt1 Ca1 P1 178.67(18) 1_455 1_545 ?
P1 Ca1 P1 81.44(8) . 1_545 ?
P1 Ca1 P1 81.44(8) 1_445 1_545 ?
P1 Ca1 P1 134.6(2) 1_455 1_545 ?
Pt2 Ti1 Pt2 180.000(17) 19_466 3_755 ?
Pt2 Ti1 Pt2 61.410(10) 19_466 17_666 ?
Pt2 Ti1 Pt2 118.590(10) 3_755 17_666 ?
Pt2 Ti1 Pt2 92.459(18) 19_466 19_566 ?
Pt2 Ti1 Pt2 87.541(18) 3_755 19_566 ?
Pt2 Ti1 Pt2 61.410(10) 17_666 19_566 ?
Pt2 Ti1 Pt2 118.590(10) 19_466 1_545 ?
Pt2 Ti1 Pt2 61.410(10) 3_755 1_545 ?
Pt2 Ti1 Pt2 87.541(18) 17_666 1_545 ?
Pt2 Ti1 Pt2 118.590(10) 19_566 1_545 ?
Pt2 Ti1 Pt2 61.410(10) 19_466 17_676 ?
Pt2 Ti1 Pt2 118.590(10) 3_755 17_676 ?
Pt2 Ti1 Pt2 92.459(18) 17_666 17_676 ?
Pt2 Ti1 Pt2 61.410(10) 19_566 17_676 ?
Pt2 Ti1 Pt2 180.0 1_545 17_676 ?
Pt2 Ti1 Pt2 87.541(18) 19_466 3_655 ?
Pt2 Ti1 Pt2 92.459(18) 3_755 3_655 ?
Pt2 Ti1 Pt2 118.590(10) 17_666 3_655 ?
Pt2 Ti1 Pt2 180.0 19_566 3_655 ?
Pt2 Ti1 Pt2 61.410(10) 1_545 3_655 ?
Pt2 Ti1 Pt2 118.590(10) 17_676 3_655 ?
Pt2 Ti1 Pt2 118.590(10) 19_466 . ?
Pt2 Ti1 Pt2 61.410(10) 3_755 . ?
Pt2 Ti1 Pt2 180.000(17) 17_666 . ?
Pt2 Ti1 Pt2 118.590(10) 19_566 . ?
Pt2 Ti1 Pt2 92.459(18) 1_545 . ?
Pt2 Ti1 Pt2 87.541(18) 17_676 . ?
Pt2 Ti1 Pt2 61.410(10) 3_655 . ?
Pt2 Ti1 Pt3 120.705(5) 19_466 1_655 ?
Pt2 Ti1 Pt3 59.295(5) 3_755 1_655 ?
Pt2 Ti1 Pt3 120.705(5) 17_666 1_655 ?
Pt2 Ti1 Pt3 59.295(5) 19_566 1_655 ?
Pt2 Ti1 Pt3 120.705(5) 1_545 1_655 ?
Pt2 Ti1 Pt3 59.295(5) 17_676 1_655 ?
Pt2 Ti1 Pt3 120.705(5) 3_655 1_655 ?
Pt2 Ti1 Pt3 59.295(5) . 1_655 ?
Pt2 Ti1 Pt3 59.295(5) 19_466 1_545 ?
Pt2 Ti1 Pt3 120.705(5) 3_755 1_545 ?
Pt2 Ti1 Pt3 59.295(5) 17_666 1_545 ?
Pt2 Ti1 Pt3 120.705(5) 19_566 1_545 ?
Pt2 Ti1 Pt3 59.295(5) 1_545 1_545 ?
Pt2 Ti1 Pt3 120.705(5) 17_676 1_545 ?
Pt2 Ti1 Pt3 59.295(5) 3_655 1_545 ?
Pt2 Ti1 Pt3 120.705(5) . 1_545 ?
Pt3 Ti1 Pt3 180.0 1_655 1_545 ?
Pt2 Ti1 Pt3 59.295(5) 19_466 . ?
Pt2 Ti1 Pt3 120.705(5) 3_755 . ?
Pt2 Ti1 Pt3 120.705(5) 17_666 . ?
Pt2 Ti1 Pt3 120.705(5) 19_566 . ?
Pt2 Ti1 Pt3 120.705(5) 1_545 . ?
Pt2 Ti1 Pt3 59.295(5) 17_676 . ?
Pt2 Ti1 Pt3 59.295(5) 3_655 . ?
Pt2 Ti1 Pt3 59.295(5) . . ?
Pt3 Ti1 Pt3 90.0 1_655 . ?
Pt3 Ti1 Pt3 90.0 1_545 . ?
Pt2 Ti1 Pt3 120.705(5) 19_466 1_645 ?
Pt2 Ti1 Pt3 59.295(5) 3_755 1_645 ?
Pt2 Ti1 Pt3 59.295(5) 17_666 1_645 ?
Pt2 Ti1 Pt3 59.295(5) 19_566 1_645 ?
Pt2 Ti1 Pt3 59.295(5) 1_545 1_645 ?
Pt2 Ti1 Pt3 120.705(5) 17_676 1_645 ?
Pt2 Ti1 Pt3 120.705(5) 3_655 1_645 ?
Pt2 Ti1 Pt3 120.705(5) . 1_645 ?
Pt3 Ti1 Pt3 90.0 1_655 1_645 ?
Pt3 Ti1 Pt3 90.0 1_545 1_645 ?
Pt3 Ti1 Pt3 180.0 . 1_645 ?
Pt1 P1 Pt2 124.55(10) . . ?
Pt1 P1 Pt2 124.55(10) . 3_755 ?
Pt2 P1 Pt2 71.24(10) . 3_755 ?
Pt1 P1 Pt2 124.55(10) . 3_765 ?
Pt2 P1 Pt2 71.24(10) . 3_765 ?
Pt2 P1 Pt2 110.90(19) 3_755 3_765 ?
Pt1 P1 Pt2 124.55(10) . 1_655 ?
Pt2 P1 Pt2 110.90(19) . 1_655 ?
Pt2 P1 Pt2 71.24(10) 3_755 1_655 ?
Pt2 P1 Pt2 71.24(10) 3_765 1_655 ?
Pt1 P1 Ca1 67.31(12) . 1_665 ?
Pt2 P1 Ca1 139.12(6) . 1_665 ?
Pt2 P1 Ca1 139.12(6) 3_755 1_665 ?
Pt2 P1 Ca1 71.43(6) 3_765 1_665 ?
Pt2 P1 Ca1 71.43(6) 1_655 1_665 ?
Pt1 P1 Ca1 67.31(12) . 1_565 ?
Pt2 P1 Ca1 71.43(6) . 1_565 ?
Pt2 P1 Ca1 139.12(6) 3_755 1_565 ?
Pt2 P1 Ca1 71.43(6) 3_765 1_565 ?
Pt2 P1 Ca1 139.12(6) 1_655 1_565 ?
Ca1 P1 Ca1 81.44(8) 1_665 1_565 ?
Pt1 P1 Ca1 67.31(12) . 1_655 ?
Pt2 P1 Ca1 139.12(6) . 1_655 ?
Pt2 P1 Ca1 71.43(6) 3_755 1_655 ?
Pt2 P1 Ca1 139.12(6) 3_765 1_655 ?
Pt2 P1 Ca1 71.43(6) 1_655 1_655 ?
Ca1 P1 Ca1 81.44(8) 1_665 1_655 ?
Ca1 P1 Ca1 134.6(2) 1_565 1_655 ?
Pt1 P1 Ca1 67.31(12) . . ?
Pt2 P1 Ca1 71.43(6) . . ?
Pt2 P1 Ca1 71.43(6) 3_755 . ?
Pt2 P1 Ca1 139.12(6) 3_765 . ?
Pt2 P1 Ca1 139.12(6) 1_655 . ?
Ca1 P1 Ca1 134.6(2) 1_665 . ?
Ca1 P1 Ca1 81.44(9) 1_565 . ?
Ca1 P1 Ca1 81.44(9) 1_655 . ?
Pt1 P2 Pt1 104.413(15) 25_766 1_545 ?
Pt1 P2 Pt1 120.15(3) 25_766 25_666 ?
Pt1 P2 Pt1 104.413(15) 1_545 25_666 ?
Pt1 P2 Pt1 104.413(15) 25_766 . ?
Pt1 P2 Pt1 120.14(3) 1_545 . ?
Pt1 P2 Pt1 104.413(15) 25_666 . ?
Pt1 P2 Ca1 161.46(6) 25_766 . ?
Pt1 P2 Ca1 68.07(3) 1_545 . ?
Pt1 P2 Ca1 78.39(6) 25_666 . ?
Pt1 P2 Ca1 68.07(2) . . ?
Pt1 P2 Ca1 68.07(3) 25_766 25_666 ?
Pt1 P2 Ca1 161.46(6) 1_545 25_666 ?
Pt1 P2 Ca1 68.07(2) 25_666 25_666 ?
Pt1 P2 Ca1 78.39(6) . 25_666 ?
Ca1 P2 Ca1 124.08(7) . 25_666 ?
Pt1 P2 Ca1 78.39(6) 25_766 1_655 ?
Pt1 P2 Ca1 68.07(2) 1_545 1_655 ?
Pt1 P2 Ca1 161.46(6) 25_666 1_655 ?
Pt1 P2 Ca1 68.07(2) . 1_655 ?
Ca1 P2 Ca1 83.07(12) . 1_655 ?
Ca1 P2 Ca1 124.08(7) 25_666 1_655 ?
Pt1 P2 Ca1 68.07(2) 25_766 25_656 ?
Pt1 P2 Ca1 78.39(6) 1_545 25_656 ?
Pt1 P2 Ca1 68.07(3) 25_666 25_656 ?
Pt1 P2 Ca1 161.47(6) . 25_656 ?
Ca1 P2 Ca1 124.08(7) . 25_656 ?
Ca1 P2 Ca1 83.07(12) 25_666 25_656 ?
Ca1 P2 Ca1 124.08(7) 1_655 25_656 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P1 2.287(5) . ?
Pt1 P2 2.3055(4) 25_766 ?
Pt1 P2 2.3055(4) 1_565 ?
Pt1 P2 2.3055(4) 25_666 ?
Pt1 P2 2.3055(4) . ?
Pt1 Ca1 3.0341(17) . ?
Pt1 Ca1 3.0341(17) 1_665 ?
Pt1 Ca1 3.0341(17) 1_655 ?
Pt1 Ca1 3.0341(17) 1_565 ?
Pt1 Ca1 3.406(5) 25_666 ?
Pt2 P1 2.426(3) 1_455 ?
Pt2 P1 2.426(3) . ?
Pt2 Pt3 2.7669(4) . ?
Pt2 Ti1 2.7669(4) . ?
Pt2 Ti1 2.7669(4) 1_565 ?
Pt2 Pt3 2.7669(4) 1_655 ?
Pt2 Pt2 2.82567(7) 3_655 ?
Pt2 Pt2 2.82567(7) 3_765 ?
Pt2 Pt2 2.82567(7) 3_665 ?
Pt2 Pt2 2.82567(7) 3_755 ?
Pt2 Ca1 3.245(4) 1_565 ?
Pt2 Ca1 3.245(4) . ?
Pt3 Ti1 2.82567(7) 1_565 ?
Pt3 Ti1 2.82567(7) 1_455 ?
Pt3 Ti1 2.82567(7) . ?
Pt3 Ti1 2.82567(7) 1_465 ?
Ca1 P2 3.013(3) 25_666 ?
Ca1 P2 3.013(3) . ?
Ca1 P2 3.013(3) 25_656 ?
Ca1 P2 3.013(3) 1_455 ?
Ca1 P1 3.063(3) . ?
Ca1 P1 3.063(3) 1_445 ?
Ca1 P1 3.063(3) 1_455 ?
Ca1 P1 3.063(3) 1_545 ?
