#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000201.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_1000201
loop_
_publ_author_name
'de Kozak, A'
'Leblanc, M'
'Samouel, M'
'Ferey, G'
'de Pape, R'
_publ_section_title              'Structure Crystalline de Ba₂ Co Fe F₉'
_journal_coden_ASTM              RVCMA8
_journal_name_full               'Revue de Chimie Minerale'
_journal_page_first              659
_journal_page_last               666
_journal_volume                  18
_journal_year                    1981
_chemical_formula_structural     'Ba2 Co Fe F9'
_chemical_formula_sum            'Ba2 Co F9 Fe'
_chemical_name_systematic        'Dibarium cobalt(II) iron(III) fluoride'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.87(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.486(3)
_cell_length_b                   17.757(6)
_cell_length_c                   5.687(2)
_cell_volume                     755.9
_refine_ls_R_factor_all          0.089
_cod_database_code               1000201
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-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+ 4 e 0.1987(4) 0.0370(2) 0.2463(6) 1. 0 d
Ba2 Ba2+ 4 e 0.4277(4) 0.2822(2) 0.2288(7) 1. 0 d
Co1 Co2+ 4 e 0.7278(8) 0.0865(4) 0.2661(13) 1. 0 d
Fe1 Fe3+ 4 e 0.9104(9) 0.3738(4) 0.2632(14) 1. 0 d
F1 F1- 4 e 0.4099(33) 0.4143(15) 0.5066(47) 1. 0 d
F2 F1- 4 e 0.7049(42) 0.1936(20) 0.3091(58) 1. 0 d
F3 F1- 4 e 0.0654(37) 0.2907(17) 0.3060(55) 1. 0 d
F4 F1- 4 e 0.7570(37) 0.4689(15) 0.2451(50) 1. 0 d
F5 F1- 4 e 0.9190(36) 0.0797(17) 0.5083(52) 1. 0 d
F6 F1- 4 e 0.2752(39) 0.1695(17) 0.5017(51) 1. 0 d
F7 F1- 4 e 0.7459(42) 0.3348(18) 0.4758(56) 1. 0 d
F8 F1- 4 e 0.5295(39) 0.0745(1) 0.0358(56) 1. 0 d
F9 F1- 4 e 0.0672(43) 0.4254(20) 0.0579(61) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Co2+ 2.000
Fe3+ 3.000
F1- -1.000
