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#$Date: 2017-09-02 15:02:44 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200126 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000411.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_1000411
loop_
_publ_author_name
'de Kozak, A.'
'Samouel, M.'
'Renaudin, J.'
'Ferey, G.'
_publ_section_title
;
 Fluorures complexes de cuivre II. V. Structure cristalline de
 α-Ba₂Cu₅F₁₄
;
_journal_coden_ASTM              RVCMA8
_journal_name_full               'Revue de Chimie Minerale'
_journal_page_first              352
_journal_page_last               361
_journal_volume                  23
_journal_year                    1986
_chemical_formula_structural     'Ba2 Cu5 F14'
_chemical_formula_sum            'Ba2 Cu5 F14'
_chemical_name_systematic        'Dibarium pentacopper fluoride - α'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.10(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.170(2)
_cell_length_b                   6.652(1)
_cell_length_c                   10.328(1)
_cell_volume                     1111.3
_refine_ls_R_factor_all          0.058
_cod_database_code               1000411
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 8 f 0.1641(1) 0.6148(1) 0.1300(1) 1. 0 d
Cu1 Cu2+ 8 f 0.1749(1) 0.1180(2) 0.9914(2) 1. 0 d
Cu2 Cu2+ 8 f 0.0359(1) 0.1418(2) 0.1407(2) 1. 0 d
Cu3 Cu2+ 4 e 0. 0.6456(3) 0.25 1. 0 d
F1 F1- 8 f 0.9675(5) 0.4289(10) 0.3567(8) 1. 0 d
F2 F1- 8 f 0.8912(4) 0.3478(10) 0.6030(8) 1. 0 d
F3 F1- 8 f 0.7762(5) 0.1435(9) 0.6356(8) 1. 0 d
F4 F1- 8 f 0.9252(5) 0.1306(9) 0.1165(8) 1. 0 d
F5 F1- 8 f 0.7505(4) 0.0822(9) 0.8970(8) 1. 0 d
F6 F1- 8 f 0.9654(5) 0.1480(9) 0.8727(9) 1. 0 d
F7 F1- 8 f 0.8590(5) 0.1564(11) 0.3570(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cu2+ 2.000
F1- -1.000
