#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/82/9008245.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_9008245
loop_
_publ_author_name
'Masse, R.'
'Durif, A.'
'Guitel, J. C.'
_publ_section_title
;
 Structure cristalline du trimetaphosphate CaNH4P3O9; Trimetaphosphates:
 CaKP3O9, CaCsP3O9 et CaNH4P3O9*3H2O
 Note: x(P2) adjusted to match reported bond lengths
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              113
_journal_page_last               125
_journal_volume                  141
_journal_year                    1975
_chemical_formula_structural     CaNH4P3O9
_chemical_formula_sum            'Ca N O9 P3'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2n'
_symmetry_space_group_name_H-M   'P 1 1 21/n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90.11
_cell_formula_units_Z            4
_cell_length_a                   7.446
_cell_length_b                   12.461
_cell_length_c                   10.050
_cell_volume                     932.484
_database_code_amcsd             0010771
_exptl_crystal_density_diffrn    2.073
_cod_original_formula_sum        'Ca N P3 O9'
_cod_database_code               9008245
_amcsd_formula_title             CaNH4P3O9
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca 0.24240 0.72280 0.51320 0.01507 Ca 0
NH4 0.22770 0.08390 0.90650 0.02660 N 0
P1 0.06620 0.16490 0.24880 0.01368 P 0
P2 0.46610 0.13270 0.24910 0.01456 P 0
P3 0.21600 -0.04360 0.28610 0.01381 P 0
O1 0.07480 0.05040 0.32180 0.01900 O 0
O2 0.27430 0.18690 0.21520 0.02913 O 0
O3 0.40330 0.01880 0.31130 0.02026 O 0
O4 0.00400 0.24670 0.34700 0.02533 O 0
O5 0.97180 0.15140 0.12100 0.03293 O 0
O6 0.55150 0.19640 0.35200 0.05319 O 0
O7 0.55250 0.11390 0.11900 0.03293 O 0
O8 0.19720 -0.06740 0.14160 0.02533 O 0
O9 0.19750 -0.12730 0.38630 0.02913 O 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:18:01+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010771
