#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$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
 Locality: Synthetic
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1223
_journal_page_last               1229
_journal_volume                  33
_journal_year                    1977
_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_volume                     309.275
_exptl_crystal_density_diffrn    2.922
_[local]_cod_chemical_formula_sum_orig 'Ca4 P4 O16 H4'
_cod_database_code               9007619
_amcsd_database_code             AMCSD#0009473
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca1 0.00785 0.01290 0.01203 0.00038 0.00315 -0.00329
Ca2 0.01444 0.00708 0.01152 -0.00049 0.00037 0.00214
P1 0.00543 0.00593 0.00657 0.00011 0.00202 0.00050
P2 0.00949 0.00963 0.00784 0.00226 0.00214 0.00025
O1 0.01266 0.01505 0.00696 0.00240 0.00239 0.00277
O2 0.00821 0.01138 0.01038 -0.00177 0.00354 0.00302
O3 0.01191 0.00708 0.01228 -0.00101 0.00152 -0.00176
O4 0.00734 0.00963 0.01658 0.00202 0.00404 0.00025
O5 0.01202 0.02266 0.00948 0.00443 0.00177 -0.00467
O6 0.01138 0.01697 0.02227 -0.00443 0.00163 -0.00658
O7 0.01049 0.01721 0.00999 0.00607 0.00202 0.00036
O8 0.02913 0.01582 0.02012 0.00936 0.01431 0.01075
H1 0.02393 0.03305 0.04267 0.00887 0.01456 0.00848
H2 0.02949 0.02989 0.01822 0.00038 0.00531 0.00201
H3 0.06521 0.08270 0.05914 0.04052 0.04153 0.03470
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