#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000281.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_4000281
_journal_name_full               'Chemistry of Materials'
_journal_year                    2003
_chemical_formula_sum            'Bi8.01 K Rb Se13'
_chemical_formula_weight         2826.74
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.383(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.568(3)
_cell_length_b                   4.1924(7)
_cell_length_c                   18.499(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1362.4(4)
_diffrn_ambient_temperature      293(2)
_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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15715
_diffrn_reflns_theta_max         30.33
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    70.824
_exptl_crystal_density_diffrn    6.890
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2327
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         4328
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0345P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                2729
_reflns_number_total             4328
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/m
_cod_original_formula_sum        'Bi8.01 K1.0 Rb Se13'
_cod_database_code               4000281
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb2 Rb 0.47959(13) -0.7500 0.15630(12) 0.0406(6) Uani 1 2 d S . .
Bi1 Bi 0.91978(4) 0.7500 0.07902(4) 0.01849(16) Uani 1 2 d S . .
Bi2 Bi 1.17199(4) -0.2500 0.12375(4) 0.01780(16) Uani 1 2 d S . .
Bi3 Bi 0.67387(4) -0.2500 0.01976(4) 0.01697(16) Uani 1 2 d S . .
Bi4 Bi 0.89441(4) -0.2500 0.47599(4) 0.02258(17) Uani 1 2 d S . .
Bi5 Bi 0.69714(4) -0.7500 0.45215(4) 0.01860(16) Uani 1 2 d S . .
Bi6 Bi 1.01360(4) 0.2500 0.25240(4) 0.01967(17) Uani 1 2 d S . .
Bi7 Bi 0.49399(4) -1.2500 0.38960(4) 0.02139(17) Uani 1 2 d S . .
Se1 Se 0.98414(11) 0.2500 0.40466(10) 0.0204(4) Uani 1 2 d S . .
Se2 Se 1.04164(10) 0.2500 0.09196(9) 0.0154(4) Uani 1 2 d S . .
Se3 Se 0.80736(10) 0.2500 0.05800(11) 0.0223(4) Uani 1 2 d S . .
Se4 Se 0.39027(11) -1.2500 0.27796(10) 0.0232(4) Uani 1 2 d S . .
Se5 Se 0.81308(10) -0.7500 0.55648(9) 0.0204(4) Uani 1 2 d S . .
Se6 Se 0.77193(10) -0.2500 0.37274(9) 0.0198(4) Uani 1 2 d S . .
Se7 Se 0.89812(10) 0.7500 0.22504(9) 0.0181(4) Uani 1 2 d S . .
Se8 Se 1.13059(10) -0.2500 0.26587(9) 0.0182(4) Uani 1 2 d S . .
Se9 Se 0.63720(12) -0.2500 0.16509(10) 0.0251(5) Uani 1 2 d S . .
Se10 Se 0.42429(10) -0.2500 0.00923(10) 0.0198(4) Uani 1 2 d S . .
Se11 Se 0.57844(11) -0.7500 0.32479(10) 0.0223(4) Uani 1 2 d S . .
Se12 Se 0.72490(10) -0.2500 -0.14746(10) 0.0208(4) Uani 1 2 d S . .
Se13 Se 0.60810(12) -1.2500 0.53441(10) 0.0250(5) Uani 1 2 d S . .
Bi9 Bi 0.7352(3) -0.7500 0.2025(3) 0.0251(13) Uiso 0.322(8) 2 d SP . .
K1 K 0.7555(5) -0.7500 0.2358(5) 0.0124(18) Uiso 0.540(11) 2 d SP . .
Bi91 Bi 0.7106(5) -0.7500 0.2201(4) 0.022(2) Uiso 0.162(8) 2 d SP . .
Bi8 Bi 0.6998(3) -0.2500 -0.3330(8) 0.0256(15) Uiso 0.31(3) 2 d SP . .
K3 K 0.7373(6) -0.2500 -0.3319(4) 0.0116(19) Uiso 0.502(11) 2 d SP . .
Bi81 Bi 0.7000(3) -0.2500 -0.3156(11) 0.021(2) Uiso 0.21(3) 2 d SP . .
