#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:25:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179376 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/73/4327329.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_4327329
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            12
_cell_length_a                   6.5591(10)
_cell_length_b                   6.5591(10)
_cell_length_c                   79.385(18)
_cell_measurement_temperature    293(2)
_cell_volume                     2957.7(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0648
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       105
_diffrn_reflns_limit_l_min       -104
_diffrn_reflns_number            8151
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    42.381
_exptl_crystal_density_diffrn    5.445
_exptl_crystal_F_000             4152
_refine_diff_density_max         6.615
_refine_diff_density_min         -3.484
_refine_diff_density_rms         0.648
_refine_ls_extinction_coef       0.000013(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0606P)²+1375.0383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2117
_reflns_number_gt                1357
_reflns_number_total             1626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0503572Bsi20050308_041802.cif
_cod_data_source_block           r_3rick
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4327329
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
Bi1 Bi 0.6667 0.3333 0.04124(2) 0.0168(4) Uani 1 3 d S
Bi2 Bi 0.3333 -0.3333 0.122220(19) 0.0150(4) Uani 1 3 d S
Se1 Se 0.7200(4) 0.0410(4) 0.10305(3) 0.0189(5) Uani 1 1 d .
Se2 Se 1.0312(4) 0.7015(4) 0.01963(3) 0.0218(6) Uani 1 1 d .
Se3 Se 0.3503(4) 0.0099(4) 0.14733(3) 0.0156(5) Uani 1 1 d .
Se4 Se 1.0271(4) 0.3363(4) 0.06376(3) 0.0204(6) Uani 1 1 d .
P1 P 1.3333 0.6667 0.05581(13) 0.0148(18) Uani 1 3 d S
P2 P 0.6667 0.3333 0.13847(13) 0.0111(17) Uani 1 3 d S
P3 P 0.6667 0.3333 0.11035(13) 0.0125(18) Uani 1 3 d S
P4 P 1.3333 0.6667 0.02749(13) 0.0139(18) Uani 1 3 d S
Cu1 Cu 2.0000 1.0000 0.1369(2) 0.091(4) Uani 1 3 d S
Cu2 Cu 0.0000 0.0000 0.0430(3) 0.178(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
Se2 Bi1 Se2 89.64(8) 3_665 .
Se2 Bi1 Se2 89.64(8) 3_665 2_655
Se2 Bi1 Se2 89.64(8) . 2_655
Se2 Bi1 Se4 91.61(6) 3_665 3_665
Se2 Bi1 Se4 178.30(8) . 3_665
Se2 Bi1 Se4 91.51(7) 2_655 3_665
Se2 Bi1 Se4 178.30(8) 3_665 2_655
Se2 Bi1 Se4 91.51(7) . 2_655
Se2 Bi1 Se4 91.61(6) 2_655 2_655
Se4 Bi1 Se4 87.21(8) 3_665 2_655
Se2 Bi1 Se4 91.51(7) 3_665 .
Se2 Bi1 Se4 91.61(6) . .
Se2 Bi1 Se4 178.30(8) 2_655 .
Se4 Bi1 Se4 87.21(8) 3_665 .
Se4 Bi1 Se4 87.21(8) 2_655 .
Se1 Bi2 Se1 95.38(7) 2_545 3_655
Se1 Bi2 Se1 95.37(7) 2_545 .
Se1 Bi2 Se1 95.37(7) 3_655 .
Se1 Bi2 Se3 92.41(7) 2_545 .
Se1 Bi2 Se3 169.13(8) 3_655 .
Se1 Bi2 Se3 91.43(6) . .
Se1 Bi2 Se3 169.13(8) 2_545 3_655
Se1 Bi2 Se3 91.42(6) 3_655 3_655
Se1 Bi2 Se3 92.42(7) . 3_655
Se3 Bi2 Se3 79.80(7) . 3_655
Se1 Bi2 Se3 91.42(6) 2_545 2_545
Se1 Bi2 Se3 92.41(7) 3_655 2_545
Se1 Bi2 Se3 169.13(8) . 2_545
Se3 Bi2 Se3 79.80(7) . 2_545
Se3 Bi2 Se3 79.80(7) 3_655 2_545
P3 Se1 Bi2 98.40(17) . .
P4 Se2 Cu2 105.8(3) . 1_665
P4 Se2 Bi1 98.84(18) . .
Cu2 Se2 Bi1 82.7(3) 1_665 .
P2 Se3 Cu1 109.9(2) . 1_345
P2 Se3 Bi2 100.1(2) . .
Cu1 Se3 Bi2 94.3(3) 1_345 .
P1 Se4 Cu2 106.7(3) . 1_655
P1 Se4 Bi1 99.64(19) . .
Cu2 Se4 Bi1 84.2(3) 1_655 .
Se4 P1 Se4 112.0(2) 2_755 .
Se4 P1 Se4 112.0(2) 2_755 3_775
Se4 P1 Se4 112.0(2) . 3_775
Se4 P1 P4 106.8(3) 2_755 .
Se4 P1 P4 106.8(3) . .
Se4 P1 P4 106.8(3) 3_775 .
Se3 P2 Se3 110.4(3) 2_655 .
Se3 P2 Se3 110.4(3) 2_655 3_665
Se3 P2 Se3 110.4(3) . 3_665
Se3 P2 P3 108.5(3) 2_655 .
Se3 P2 P3 108.5(3) . .
Se3 P2 P3 108.5(3) 3_665 .
Se1 P3 Se1 113.3(2) 3_665 2_655
Se1 P3 Se1 113.3(2) 3_665 .
Se1 P3 Se1 113.3(2) 2_655 .
Se1 P3 P2 105.3(3) 3_665 .
Se1 P3 P2 105.3(3) 2_655 .
Se1 P3 P2 105.3(3) . .
Se2 P4 Se2 112.3(2) 2_755 .
Se2 P4 Se2 112.3(2) 2_755 3_775
Se2 P4 Se2 112.3(2) . 3_775
Se2 P4 P1 106.5(3) 2_755 .
Se2 P4 P1 106.5(3) . .
Se2 P4 P1 106.5(3) 3_775 .
Se3 Cu1 Se3 108.8(4) 3_765 1_765
Se3 Cu1 Se3 108.8(4) 3_765 2_765
Se3 Cu1 Se3 108.8(4) 1_765 2_765
Se4 Cu2 Se4 86.3(6) 3_665 2_545
Se4 Cu2 Se4 86.3(6) 3_665 1_455
Se4 Cu2 Se4 86.3(6) 2_545 1_455
Se4 Cu2 Se2 92.23(8) 3_665 1_445
Se4 Cu2 Se2 101.51(9) 2_545 1_445
Se4 Cu2 Se2 171.9(4) 1_455 1_445
Se4 Cu2 Se2 171.9(4) 3_665 3_565
Se4 Cu2 Se2 92.23(8) 2_545 3_565
Se4 Cu2 Se2 101.51(9) 1_455 3_565
Se2 Cu2 Se2 80.3(6) 1_445 3_565
Se4 Cu2 Se2 101.51(9) 3_665 2_655
Se4 Cu2 Se2 171.9(4) 2_545 2_655
Se4 Cu2 Se2 92.23(8) 1_455 2_655
Se2 Cu2 Se2 80.3(6) 1_445 2_655
Se2 Cu2 Se2 80.3(6) 3_565 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 Se2 2.952(3) 3_665
Bi1 Se2 2.952(3) .
Bi1 Se2 2.952(3) 2_655
Bi1 Se4 2.957(3) 3_665
Bi1 Se4 2.957(3) 2_655
Bi1 Se4 2.957(3) .
Bi2 Se1 2.924(2) 2_545
Bi2 Se1 2.924(2) 3_655
Bi2 Se1 2.924(2) .
Bi2 Se3 2.967(2) .
Bi2 Se3 2.967(2) 3_655
Bi2 Se3 2.967(2) 2_545
Se1 P3 2.192(3) .
Se2 P4 2.196(4) .
Se2 Cu2 2.778(17) 1_665
Se3 P2 2.213(4) .
Se3 Cu1 2.413(6) 1_345
Se4 P1 2.185(4) .
Se4 Cu2 2.687(15) 1_655
P1 Se4 2.185(4) 2_755
P1 Se4 2.185(4) 3_775
P1 P4 2.248(14) .
P2 Se3 2.213(4) 2_655
P2 Se3 2.213(4) 3_665
P2 P3 2.233(15) .
P3 Se1 2.192(4) 3_665
P3 Se1 2.192(4) 2_655
P4 Se2 2.196(4) 2_755
P4 Se2 2.196(4) 3_775
Cu1 Se3 2.413(6) 3_765
Cu1 Se3 2.413(6) 1_765
Cu1 Se3 2.413(6) 2_765
Cu2 Se4 2.687(15) 3_665
Cu2 Se4 2.687(15) 2_545
Cu2 Se4 2.687(15) 1_455
Cu2 Se2 2.778(17) 1_445
Cu2 Se2 2.778(17) 3_565
Cu2 Se2 2.778(17) 2_655
