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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000158.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_1000158
loop_
_publ_author_name
'Ferey, G'
'de Pape, R'
'Poulain, M'
'Grandjean, D'
'Hardy, A'
_publ_section_title              'La structure cristalline de Mn Cr F₅'
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1409
_journal_page_last               1413
_journal_paper_doi               10.1107/S0567740877006189
_journal_volume                  33
_journal_year                    1977
_chemical_formula_structural     'CR MN F5'
_chemical_formula_sum            'Cr F5 Mn'
_chemical_name_systematic        'MANGANESE CATENA-PENTAFLUOROCHROMATE(III)'
_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                 115.46(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.586(5)
_cell_length_b                   6.291(3)
_cell_length_c                   7.381(4)
_cell_volume                     360.0
_refine_ls_R_factor_all          0.062
_cod_database_code               1000158
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
Mn1 Mn2+ 4 e 0. 0.5333(2) 0.25 1. 0 d
Cr1 Cr3+ 4 a 0. 0. 0. 1. 0 d
F1 F1- 4 e 0. 0.9203(9) 0.25 1. 0 d
F2 F1- 8 f 0.0155(4) 0.7025(6) 0.9666(4) 1. 0 d
F3 F1- 8 f 0.7603(4) 0.9670(9) 0.8765(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn2+ 2.000
Cr3+ 3.000
F1- -1.000
