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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/69/2106939.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2106939
loop_
_publ_author_name
'Rea, J.R.'
'Kostiner, E.'
_publ_section_title
;
 The crystal structure of copper fluorophosphate, Cu2 (P O4) F
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1944
_journal_page_last               1947
_journal_volume                  32
_journal_year                    1976
_chemical_formula_sum            'Cu2 F O4 P'
_chemical_name_systematic        'Cu2 (P O4) F'
_space_group_IT_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                 119.15
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.737
_cell_length_b                   6.182
_cell_length_c                   9.962
_cell_volume                     685.062
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Rea_ACBCAR_1976_422.cif
_cod_data_source_block           Cu2F1O4P1
_cod_original_cell_volume        685.0618
_cod_original_formula_sum        'Cu2 F1 O4 P1'
_cod_database_code               2106939
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
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_occupancy
_atom_site_U_iso_or_equiv
O4 O-2 0.3638 0.3039 0.1329 1 0.0
P1 P+5 0.1723 0.3927 0.8024 1 0.0
O2 O-2 0.2049 0.1533 0.1895 1 0.0
O1 O-2 0.3156 0.0845 0.5948 1 0.0
Cu1 Cu+2 0.06157 0.26215 0.0031 1 0.0
O3 O-2 0.4225 0.0684 0.3639 1 0.0
Cu2 Cu+2 0.34655 0.38405 0.64813 1 0.0
F1 F-1 0.0226 0.119 0.4016 1 0.0
