#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/11/9001115.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_9001115
loop_
_publ_author_name
'Rouse, R. C.'
'Peacor, D. R.'
'Freed, R. L.'
_publ_section_title
;
 Pyrophosphate groups in the structure of canaphite, CaNa2P2O7.4(H2O): The
 first occurrence of a condensed phosphate as a mineral
;
_journal_name_full               'American Mineralogist'
_journal_page_first              168
_journal_page_last               171
_journal_volume                  73
_journal_year                    1988
_chemical_formula_sum            'Ca H4 Na2 O11 P2'
_chemical_name_mineral           Canaphite
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.13
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.673
_cell_length_b                   8.48
_cell_length_c                   10.529
_cell_volume                     486.579
_database_code_amcsd             0001137
_exptl_crystal_density_diffrn    2.239
_cod_original_formula_sum        'Ca Na2 P2 O11 H4'
_cod_database_code               9001115
loop_
_space_group_symop_operation_xyz
x,y,z
x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca 0.00000 0.01240 0.00000 Ca 0
Na1 0.22520 0.39820 0.96210 Na 0
Na2 0.74170 0.36690 0.46650 Na 0
P1 0.17910 0.24110 0.29240 P 0
P2 0.38910 0.07390 0.80960 P 0
O1 0.33080 0.90270 0.16260 O 0
O-H2 0.77690 0.85270 0.11650 O 1
O3 0.07360 0.22240 0.14620 O 0
O-H4 0.15010 0.58520 0.11560 O 1
O5 0.99560 0.20550 0.36880 O 0
O6 0.32090 0.39000 0.33060 O 0
O-H7 0.80440 0.58580 0.34600 O 1
O-H8 0.62570 0.38790 0.11300 O 1
O9 0.64340 0.87210 0.38190 O 0
O10 0.19330 0.85780 0.36360 O 0
O11 0.39690 0.11150 0.33920 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:47:03+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:19:56+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH2' -> 'O-H2'
'OH4' -> 'O-H4'
'OH7' -> 'O-H7'
'OH8' -> 'O-H8'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001137
