#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/08/7100874.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_7100874
loop_
_publ_author_name
'Mercouri Kanatzidis'
'Duck-Young Chung'
'Jun-Ho Kim'
_publ_section_title
;
A New Homologous Series A2[M5+nSe9+n] (A = Rb, Cs; M =
Bi, Ag, Cd) and its members ?-CsBi3Se5, Rb2CdBi6Se11, CsAg0.5Bi3.5Se6,
CsCdBi3Se6, Rb2Ag1.5Bi7.5Se13, and Cs2Ag1.5Bi7.5Se13
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b516790f
_journal_year                    2006
_chemical_formula_moiety         Rb2Ag1.5Bi7.5Se13
_chemical_formula_sum            'Ag1.5 Bi7.5 Rb2 Se13'
_chemical_formula_weight         2927.58
_chemical_name_common            Rb2Ag1.5Bi7.5Se13
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.386(2)
_cell_length_b                   27.642(5)
_cell_length_c                   4.1107(8)
_cell_measurement_temperature    173(2)
_cell_volume                     1407.4(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    6.906
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_formula_sum        'Ag1.50 Bi7.50 Rb2 Se13'
_cod_database_code               7100874
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z-1/2'
'x-1/2, -y-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.5000 0.5000 1.0000 0.0154(4) Uani 0.67 4 d SP . .
Ag1 Ag 0.5000 0.5000 1.0000 0.0154(4) Uani 0.33 4 d SP . .
Bi2 Bi 0.2208(8) 0.4603(2) 0.5000 0.0154(8) Uani 0.72 2 d SP . .
Ag2 Ag 0.225(4) 0.4677(13) 0.5000 0.0154(8) Uani 0.28 2 d SP . .
Bi3 Bi -0.05675(17) 0.42189(4) 0.0000 0.0156(4) Uani 0.93 2 d SP . .
Ag3 Ag -0.057(5) 0.4068(14) 0.0000 0.0156(4) Uani 0.07 2 d SP . .
Bi4 Bi 0.6690(2) 0.38634(8) 0.5000 0.0162(5) Uani 0.77 2 d SP . .
Ag4 Ag 0.682(2) 0.3750(7) 0.5000 0.0162(5) Uani 0.23 2 d SP . .
Bi5 Bi 0.38976(8) 0.34455(4) 0.0000 0.0144(3) Uani 1 2 d S . .
Rb1 Rb 0.0779(2) 0.27957(9) -1.0000 0.0227(6) Uani 1 2 d S . .
Se1 Se 0.6099(2) 0.31985(9) 0.0000 0.0135(5) Uani 1 2 d S . .
Se2 Se 0.3313(2) 0.28251(10) -0.5000 0.0168(6) Uani 1 2 d S . .
Se3 Se 0.16756(19) 0.39650(10) 0.0000 0.0147(6) Uani 1 2 d S . .
Se4 Se -0.1061(2) 0.35434(9) -0.5000 0.0149(6) Uani 1 2 d S . .
Se5 Se 0.4468(2) 0.42986(9) 0.5000 0.0129(6) Uani 1 2 d S . .
Se6 Se 0.2792(2) 0.53768(10) 1.0000 0.0151(6) Uani 1 2 d S . .
Se7 Se 0.0000 0.5000 0.5000 0.0123(8) Uani 1 4 d S . .
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
Bi1 Se5 2.9013(18) 5_667 ?
Bi1 Se5 2.9013(18) . ?
Bi1 Se5 2.9013(18) 5_666 ?
Bi1 Se5 2.9013(18) 1_556 ?
Bi1 Se6 2.927(3) . ?
Bi1 Se6 2.927(3) 5_667 ?
Bi2 Se3 2.787(4) . ?
Bi2 Se3 2.787(4) 1_556 ?
Bi2 Se5 2.923(11) . ?
Bi2 Se7 2.947(10) . ?
Bi2 Se6 3.054(4) . ?
Bi2 Se6 3.054(4) 1_554 ?
Ag2 Se6 2.90(2) . ?
Ag2 Se6 2.90(2) 1_554 ?
Ag2 Se7 2.93(6) . ?
Ag2 Se3 2.93(2) . ?
Ag2 Se3 2.93(2) 1_556 ?
Ag2 Se5 2.94(6) . ?
Bi3 Se4 2.843(2) . ?
Bi3 Se4 2.843(2) 1_556 ?
Bi3 Se3 2.866(3) . ?
Bi3 Se6 2.973(3) 5_566 ?
Bi3 Se7 3.0627(10) . ?
Bi3 Se7 3.0627(10) 1_554 ?
Bi3 Rb1 4.273(3) 1_556 ?
Ag3 Se4 2.59(3) . ?
Ag3 Se4 2.59(3) 1_556 ?
Ag3 Se3 2.80(6) . ?
Ag3 Rb1 3.89(4) 1_556 ?
Bi4 Se1 2.853(3) . ?
Bi4 Se1 2.853(3) 1_556 ?
Bi4 Se4 2.923(4) 1_656 ?
Bi4 Se5 3.003(4) . ?
Bi4 Se6 3.008(3) 5_667 ?
Bi4 Se6 3.008(3) 5_666 ?
Ag4 Se4 2.68(2) 1_656 ?
Ag4 Se1 2.711(16) . ?
Ag4 Se1 2.711(16) 1_556 ?
Bi5 Se2 2.7732(19) . ?
Bi5 Se2 2.7732(19) 1_556 ?
Bi5 Se1 2.811(3) . ?
Bi5 Se3 3.104(3) . ?
Bi5 Se5 3.207(2) . ?
Bi5 Se5 3.207(2) 1_554 ?
Bi5 Rb1 4.260(3) 1_556 ?
Rb1 Se3 3.418(4) 1_554 ?
Rb1 Se1 3.455(3) 3_453 ?
Rb1 Se1 3.455(3) 3_454 ?
Rb1 Se2 3.503(4) 3_453 ?
Rb1 Se4 3.699(3) 1_554 ?
Rb1 Se4 3.699(3) . ?
Rb1 Se2 3.753(3) . ?
Rb1 Se2 3.753(3) 1_554 ?
Rb1 Ag3 3.89(4) 1_554 ?
Rb1 Rb1 4.1107(8) 1_556 ?
Rb1 Rb1 4.1107(8) 1_554 ?
Rb1 Bi5 4.260(3) 1_554 ?
Se1 Ag4 2.711(16) 1_554 ?
Se1 Bi4 2.853(3) 1_554 ?
Se1 Rb1 3.455(3) 3_553 ?
Se1 Rb1 3.455(3) 3_554 ?
Se2 Bi5 2.7732(19) 1_554 ?
Se2 Rb1 3.503(4) 3_553 ?
Se2 Rb1 3.753(3) 1_556 ?
Se3 Bi2 2.787(4) 1_554 ?
Se3 Ag2 2.93(2) 1_554 ?
Se3 Rb1 3.418(4) 1_556 ?
Se4 Ag3 2.59(3) 1_554 ?
Se4 Ag4 2.68(2) 1_454 ?
Se4 Bi3 2.843(2) 1_554 ?
Se4 Bi4 2.923(4) 1_454 ?
Se4 Rb1 3.699(3) 1_556 ?
Se5 Ag1 2.9013(18) 1_554 ?
Se5 Bi1 2.9013(18) 1_554 ?
Se5 Bi5 3.207(2) 1_556 ?
Se6 Ag2 2.90(2) 1_556 ?
Se6 Bi3 2.973(3) 5_566 ?
Se6 Bi4 3.008(3) 5_667 ?
Se6 Bi4 3.008(3) 5_666 ?
Se6 Bi2 3.054(4) 1_556 ?
Se7 Ag2 2.93(6) 5_566 ?
Se7 Bi2 2.947(10) 5_566 ?
Se7 Bi3 3.0627(10) 5_566 ?
Se7 Bi3 3.0627(10) 5_565 ?
Se7 Bi3 3.0627(10) 1_556 ?
