#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/20/1532061.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_1532061
loop_
_publ_author_name
'Parthe, E.'
'Hu, S.-Z.'
_publ_section_title
;
 Ca Fe O2 Cl and Ca2 Fe O3 Cl with higher space group symmetry, a
 reevaluation
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              165
_journal_page_last               166
_journal_volume                  174
_journal_year                    2003
_chemical_formula_sum            'Ca Cl Fe O2'
_chemical_name_systematic        'Ca Fe O2 Cl'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.53
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.999
_cell_length_b                   3.828
_cell_length_c                   8.712
_cell_volume                     324.208
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Parthe_JSSCBI_2003_1622.cif
_cod_data_source_block           Ca1Cl1Fe1O2
_cod_original_cell_volume        324.2076
_cod_original_formula_sum        'Ca1 Cl1 Fe1 O2'
_cod_database_code               1532061
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,-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_occupancy
_atom_site_U_iso_or_equiv
O2 O-2 0.6815 0 0.0539 1 0.0
Ca1 Ca+2 0.6079 0 0.2935 1 0.0
Fe1 Fe+3 0.1372 0 0.0001 1 0.0
Cl1 Cl-1 0.3354 0 0.3755 1 0.0
O1 O-2 0.0253 0 0.1633 1 0.0
