#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/76/9007619.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9007619
loop_
_publ_author_name
'Catti, M.'
'Ferraris, G.'
'Filhol, A.'
_publ_section_title
;
 Hydrogen bonding in the crystalline state. CaHPO4 (monetite),
 P-1 or P1? A novel neutron diffraction study
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1223
_journal_page_last               1229
_journal_paper_doi               10.1107/S0567740877005706
_journal_volume                  33
_journal_year                    1977
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca4 H4 O16 P4'
_chemical_name_mineral           Monetite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.34
_cell_angle_beta                 103.82
_cell_angle_gamma                88.33
_cell_length_a                   6.910
_cell_length_b                   6.627
_cell_length_c                   6.998
_cell_formula_units_Z            1
_cell_volume                     309.275
_database_code_amcsd             0009584
_exptl_crystal_density_diffrn    2.922
_cod_original_formula_sum        'Ca4 P4 O16 H4'
_cod_database_code               9007619
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 0.29470 0.43530 0.27190 1.00000
Ca2 0.17540 0.83730 0.66640 1.00000
P1 0.20770 0.37900 0.72070 1.00000
P2 0.29620 0.94360 0.20820 1.00000
O1 0.32340 0.33220 0.93730 1.00000
O2 0.35140 0.49190 0.63240 1.00000
O3 0.13900 0.18060 0.59640 1.00000
O4 0.03940 0.52280 0.74590 1.00000
O5 0.33290 0.83630 0.01680 1.00000
O6 0.45920 0.10420 0.30070 1.00000
O7 0.09940 0.06730 0.16370 1.00000
O8 0.28800 0.79170 0.35370 1.00000
H1 0.00000 0.00000 0.00000 1.00000
H2 0.46050 0.25880 0.95060 1.00000
H3 0.52930 0.11600 0.46830 0.50000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009584
