#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/06/2310630.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_2310630
loop_
_publ_author_name
'MacLennan, G.'
'Beevers, C.A.'
_publ_section_title
;
 The Crystal Structure of Monocalcium Phosphate Monohydrate, Ca (H2 P O4)2
 H2 O
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              187
_journal_page_last               190
_journal_volume                  9
_journal_year                    1956
_chemical_formula_sum            'Ca H6 O9 P2'
_chemical_name_systematic        'Ca (H2 P O4)2 H2 O'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.6
_cell_angle_beta                 118
_cell_angle_gamma                83.4
_cell_formula_units_Z            2
_cell_length_a                   5.61
_cell_length_b                   11.89
_cell_length_c                   6.46
_cell_volume                     375.691
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            MacLennan_ACCRA9_1956_186.cif
_cod_data_source_block           H6Ca1O9P2
_cod_original_cell_volume        375.6908
_cod_original_formula_sum        'H6 Ca1 O9 P2'
_cod_database_code               2310630
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
O4 O-2 0.568 0.192 0.092 1 0.0
O7 O-2 0.633 0.417 0.783 1 0.0
O8 O-2 0.225 0.408 0.375 1 0.0
P2 P+5 0.353 0.372 0.617 1 0.0
Ca1 Ca+2 0.728 0.103 0.772 1 0.0
O9 O-2 0.067 0.25 0 1 0.0
O3 O-2 0.933 0.175 0.508 1 0.0
P1 P+5 0.75 0.097 0.275 1 0.0
O2 O-2 0.9 0.025 0.175 1 0.0
O6 O-2 0.167 0.408 0.725 1 0.0
O1 O-2 0.6 0.025 0.342 1 0.0
O5 O-2 0.375 0.25 0.6 1 0.0
