#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:25:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179376 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/73/4327328.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_4327328
loop_
_publ_author_name
'Matthew A. Gave'
'Daniel Bilc'
'S. D. Mahanti'
'Jean D. Breshears'
'Mercouri G. Kanatzidis'
_publ_section_title
;
 On the Lamellar Compounds CuBiP2Se6, AgBiP2Se6 and AgBiP2S6.
 Antiferroelectric Phase Transitions Due to Cooperative Cu+ and Bi3+ Ion
 Motion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5293
_journal_page_last               5303
_journal_paper_doi               10.1021/ic050357+
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'Bi Cu P2 Se6'
_chemical_formula_weight         808.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   6.5532(16)
_cell_length_b                   6.5532(16)
_cell_length_c                   39.762(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1478.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            2947
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    42.383
_exptl_crystal_density_diffrn    5.445
_exptl_crystal_F_000             2076
_refine_diff_density_max         4.152
_refine_diff_density_min         -2.726
_refine_diff_density_rms         0.506
_refine_ls_extinction_coef       0.00008(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0457P)²+188.9817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                767
_reflns_number_total             799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0503572Bsi20050308_041749.cif
_cod_data_source_block           cubitemm
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4327328
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.3333 0.6667 0.05347(11) 0.0129(7) Uani 0.85 3 d SP
Cu2 Cu 0.3333 0.6667 0.0761(13) 0.047(9) Uani 0.15 3 d SP
Se1 Se 0.3761(2) 0.3877(2) 0.12733(3) 0.0119(3) Uani 1 1 d .
Se2 Se 0.33886(19) 1.0230(2) 0.03856(3) 0.0086(3) Uani 1 1 d .
Bi Bi 0.0000 0.0000 0.09073(2) 0.0099(3) Uani 1 3 d S
P1 P 0.6667 0.3333 0.11276(13) 0.0092(10) Uani 1 3 d S
P2 P 0.6667 1.3333 0.05610(13) 0.0074(9) Uani 1 3 d S
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 '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
Cu2 Cu1 Se2 104.36(11) . 2_665
Cu2 Cu1 Se2 104.36(10) . .
Se2 Cu1 Se2 114.07(8) 2_665 .
Cu2 Cu1 Se2 104.36(10) . 3_565
Se2 Cu1 Se2 114.07(8) 2_665 3_565
Se2 Cu1 Se2 114.07(8) . 3_565
Cu1 Cu2 Se2 57.2(9) . 2_665
Cu1 Cu2 Se2 57.2(9) . .
Se2 Cu2 Se2 93.5(12) 2_665 .
Cu1 Cu2 Se2 57.2(9) . 3_565
Se2 Cu2 Se2 93.5(12) 2_665 3_565
Se2 Cu2 Se2 93.5(12) . 3_565
Cu1 Cu2 Se1 135.8(7) . .
Se2 Cu2 Se1 99.6(2) 2_665 .
Se2 Cu2 Se1 165.7(15) . .
Se2 Cu2 Se1 91.6(2) 3_565 .
Cu1 Cu2 Se1 135.8(7) . 2_665
Se2 Cu2 Se1 165.7(15) 2_665 2_665
Se2 Cu2 Se1 91.6(2) . 2_665
Se2 Cu2 Se1 99.6(2) 3_565 2_665
Se1 Cu2 Se1 74.3(11) . 2_665
Cu1 Cu2 Se1 135.8(7) . 3_565
Se2 Cu2 Se1 91.6(2) 2_665 3_565
Se2 Cu2 Se1 99.6(2) . 3_565
Se2 Cu2 Se1 165.7(15) 3_565 3_565
Se1 Cu2 Se1 74.3(11) . 3_565
Se1 Cu2 Se1 74.3(11) 2_665 3_565
P1 Se1 Cu2 106.8(5) . .
P1 Se1 Bi 98.78(9) . .
Cu2 Se1 Bi 83.7(4) . .
P2 Se2 Cu1 110.74(8) . .
P2 Se2 Cu2 101.8(5) . .
Cu1 Se2 Cu2 18.4(8) . .
P2 Se2 Bi 100.58(11) . 1_565
Cu1 Se2 Bi 97.51(8) . 1_565
Cu2 Se2 Bi 83.5(7) . 1_565
Se1 Bi Se1 96.96(4) . 2
Se1 Bi Se1 96.96(4) . 3
Se1 Bi Se1 96.96(4) 2 3
Se1 Bi Se2 93.26(4) . 2_665
Se1 Bi Se2 91.12(4) 2 2_665
Se1 Bi Se2 166.10(4) 3 2_665
Se1 Bi Se2 166.09(4) . 3_455
Se1 Bi Se2 93.26(4) 2 3_455
Se1 Bi Se2 91.12(4) 3 3_455
Se2 Bi Se2 77.09(4) 2_665 3_455
Se1 Bi Se2 91.12(4) . 1_545
Se1 Bi Se2 166.10(4) 2 1_545
Se1 Bi Se2 93.26(4) 3 1_545
Se2 Bi Se2 77.09(4) 2_665 1_545
Se2 Bi Se2 77.09(4) 3_455 1_545
Se1 P1 Se1 113.22(12) . 3_665
Se1 P1 Se1 113.22(12) . 2_655
Se1 P1 Se1 113.22(12) 3_665 2_655
Se1 P1 P2 105.40(14) . 1_545
Se1 P1 P2 105.40(14) 3_665 1_545
Se1 P1 P2 105.40(14) 2_655 1_545
Se2 P2 Se2 110.50(13) 3_575 .
Se2 P2 Se2 110.50(13) 3_575 2_775
Se2 P2 Se2 110.50(13) . 2_775
Se2 P2 P1 108.43(13) 3_575 1_565
Se2 P2 P1 108.43(13) . 1_565
Se2 P2 P1 108.43(13) 2_775 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cu2 0.90(5) .
Cu1 Se2 2.3917(17) 2_665
Cu1 Se2 2.3917(17) .
Cu1 Se2 2.3917(17) 3_565
Cu2 Se2 2.76(3) 2_665
Cu2 Se2 2.76(3) .
Cu2 Se2 2.76(3) 3_565
Cu2 Se1 2.84(4) .
Cu2 Se1 2.84(4) 2_665
Cu2 Se1 2.84(4) 3_565
Se1 P1 2.1830(19) .
Se1 Bi 2.8958(14) .
Se2 P2 2.206(2) .
Se2 Bi 2.9871(14) 1_565
Bi Se1 2.8958(14) 2
Bi Se1 2.8958(14) 3
Bi Se2 2.9872(14) 2_665
Bi Se2 2.9872(14) 3_455
Bi Se2 2.9872(14) 1_545
P1 Se1 2.1830(19) 3_665
P1 Se1 2.1830(19) 2_655
P1 P2 2.253(8) 1_545
P2 Se2 2.206(2) 3_575
P2 Se2 2.206(2) 2_775
P2 P1 2.253(8) 1_565
