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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/2/10/74/2107413.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_2107413
loop_
_publ_author_name
'Perloff, A.'
_publ_section_title
;
 The crystal structures of hydrated calcium and ammonium
 monofluorophosphates: Ca P O3 (H2 O)2 and (N H4)2 P O3 F (H2 O)
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2183
_journal_page_last               2191
_journal_volume                  28
_journal_year                    1972
_chemical_formula_sum            'Ca F H4 O5 P'
_chemical_name_systematic        'Ca P O3 F (H2 O)2'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                119.003
_cell_angle_beta                 110.853
_cell_angle_gamma                94.146
_cell_formula_units_Z            2
_cell_length_a                   8.6497
_cell_length_b                   6.4614
_cell_length_c                   5.7353
_cell_volume                     249.943
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Perloff_ACBCAR_1972_224.cif
_cod_data_source_block           H4Ca1F1O5P1
_cod_original_cell_volume        249.9432
_cod_original_formula_sum        'H4 Ca1 F1 O5 P1'
_cod_database_code               2107413
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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 0.27331 0.65093 0.29427 1 0.0
H1 H+1 0.3727 0.0684 0.1722 1 0.0
P1 P+5 0.14948 0.79913 0.36129 1 0.0
O3 O-2 0.0309 0.67808 0.42765 1 0.0
H2 H+1 0.4966 0.2411 0.4294 1 0.0
H3 H+1 0.55 0.3492 0.0814 1 0.0
O4 O-2 0.39174 0.19678 0.28442 1 0.0
Ca1 Ca+2 0.14522 0.31936 0.3479 1 0.0
O1 O-2 0.06536 0.8765 0.14945 1 0.0
F1 F-1 0.73213 0.94418 0.33644 1 0.0
O5 O-2 0.64687 0.38711 0.13755 1 0.0
H4 H+1 0.6792 0.3848 0.0077 1 0.0
