#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/48/1534894.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_1534894
loop_
_publ_author_name
'Mahmoudkhani, A.H.'
'Langer, V.'
_publ_section_title
;
 Two-dimensional inorganic networks in the crystal structures of calcium
 and strontium phosphite monohydrates
;
_journal_name_full
'Phosphorus, Sulfur, Silicon and Related Elements'
_journal_page_first              83
_journal_page_last               94
_journal_volume                  176
_journal_year                    2001
_chemical_formula_sum            'Ca H3 O4 P'
_chemical_name_systematic        'Ca (H P O3) (H2 O)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.868
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7091
_cell_length_b                   6.7212
_cell_length_c                   7.9582
_cell_volume                     387.806
_citation_journal_id_ASTM        PSSLEC
_cod_data_source_file            Mahmoudkhani_PSSLEC_2001_126.cif
_cod_data_source_block           H3Ca1O4P1
_cod_original_cell_volume        387.8055
_cod_original_formula_sum        'H3 Ca1 O4 P1'
_cod_database_code               1534894
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-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
H3 H+1 0.179 0.418 -0.2 1 0.0
H1 H+1 0.87 0.287 0.509 1 0.0
O3 O-2 0.67533 0.523 0.36373 1 0.0
P1 P+3 0.72338 0.36517 0.51158 1 0.0
Ca1 Ca+2 0.39317 0.36881 0.14993 1 0.0
O4 O-2 0.75928 0.446 0.69799 1 0.0
H2 H+1 0.029 0.41 -0.161 1 0.0
O1 O-2 0.1387 0.3987 -0.1236 1 0.0
O2 O-2 0.5696 0.2064 0.45842 1 0.0
