#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:25:09 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179376 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/73/4327330.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_4327330
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           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_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            2
_cell_length_a                   6.5410(9)
_cell_length_b                   6.5410(9)
_cell_length_c                   13.263(3)
_cell_measurement_temperature    293(2)
_cell_volume                     491.43(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1678
_diffrn_reflns_theta_full        22.51
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    42.513
_exptl_crystal_density_diffrn    5.462
_exptl_crystal_F_000             692
_refine_diff_density_max         2.989
_refine_diff_density_min         -1.819
_refine_diff_density_rms         0.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0494
_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)+(0.0874P)²+5.9745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                193
_reflns_number_total             220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0503572Bsi20050308_041814.cif
_cod_data_source_block           tp_31c
_cod_original_cell_volume        491.43(14)
_cod_database_code               4327330
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Bi Bi 1.3333 0.6667 0.7500 0.0149(8) Uani 1 6 d S
Se Se 1.3322(3) 0.3031(3) 0.61798(14) 0.0196(9) Uani 1 1 d .
Cu Cu 1.0000 1.0000 0.7500 0.186(8) Uani 1 6 d S
P P 1.6667 0.3333 0.6652(6) 0.0102(17) Uani 1 3 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Bi 0.0096(9) 0.0096(9) 0.0256(13) 0.000 0.000 0.0048(4)
Se 0.0118(11) 0.0243(13) 0.0266(16) -0.0122(8) -0.0106(7) 0.0119(8)
Cu 0.175(11) 0.175(11) 0.209(18) 0.000 0.000 0.087(5)
P 0.005(2) 0.005(2) 0.020(4) 0.000 0.000 0.0026(11)
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
Se Bi Se 88.38(6) . 3_775
Se Bi Se 88.38(6) . 2_755
Se Bi Se 88.38(6) 3_775 2_755
Se Bi Se 179.76(6) . 6_556
Se Bi Se 91.46(7) 3_775 6_556
Se Bi Se 91.79(7) 2_755 6_556
Se Bi Se 91.46(7) . 5_756
Se Bi Se 91.79(7) 3_775 5_756
Se Bi Se 179.76(6) 2_755 5_756
Se Bi Se 88.37(6) 6_556 5_756
Se Bi Se 91.79(7) . 4_776
Se Bi Se 179.76(6) 3_775 4_776
Se Bi Se 91.46(7) 2_755 4_776
Se Bi Se 88.37(6) 6_556 4_776
Se Bi Se 88.37(6) 5_756 4_776
P Se Cu 106.26(18) . 1_545
P Se Bi 99.10(15) . .
Cu Se Bi 83.38(5) 1_545 .
Se Cu Se 83.08(5) 3_775 2_655
Se Cu Se 83.08(5) 3_775 1_565
Se Cu Se 83.08(5) 2_655 1_565
Se Cu Se 101.79(8) 3_775 6_556
Se Cu Se 173.05(8) 2_655 6_556
Se Cu Se 92.53(7) 1_565 6_556
Se Cu Se 173.05(8) 3_775 5_766
Se Cu Se 92.53(7) 2_655 5_766
Se Cu Se 101.79(8) 1_565 5_766
Se Cu Se 83.07(5) 6_556 5_766
Se Cu Se 92.53(7) 3_775 4_676
Se Cu Se 101.79(8) 2_655 4_676
Se Cu Se 173.05(8) 1_565 4_676
Se Cu Se 83.07(5) 6_556 4_676
Se Cu Se 83.07(5) 5_766 4_676
Se P Se 112.16(19) 2_745 3_875
Se P Se 112.16(19) 2_745 .
Se P Se 112.16(19) 3_875 .
Se P P 106.6(2) 2_745 4_776
Se P P 106.6(2) 3_875 4_776
Se P P 106.6(2) . 4_776
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi Se 2.9502(19) .
Bi Se 2.9502(19) 3_775
Bi Se 2.950(2) 2_755
Bi Se 2.9503(19) 6_556
Bi Se 2.950(2) 5_756
Bi Se 2.9503(19) 4_776
Se P 2.187(3) .
Se Cu 2.7223(19) 1_545
Cu Se 2.7222(19) 3_775
Cu Se 2.7222(19) 2_655
Cu Se 2.7222(19) 1_565
Cu Se 2.7223(19) 6_556
Cu Se 2.7223(19) 5_766
Cu Se 2.7223(19) 4_676
P Se 2.187(3) 2_745
P Se 2.187(3) 3_875
P P 2.251(16) 4_776
