#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/18/9011841.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_9011841
loop_
_publ_author_name
'Rumanova, I. M.'
'Znamenskaya, M. N.'
_publ_section_title
;
 The crystal structure of anapaite
;
_journal_name_full               'Soviet Physics Crystallography'
_journal_page_first              650
_journal_page_last               658
_journal_volume                  5
_journal_year                    1961
_chemical_compound_source
'Zhelezny Rog deposit near Anapa, Tamansk peninsula'
_chemical_formula_sum            'Ca2 Fe H8 O12 P2'
_chemical_name_mineral           Anapaite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101
_cell_angle_beta                 104
_cell_angle_gamma                71
_cell_formula_units_Z            1
_cell_length_a                   6.39
_cell_length_b                   6.86
_cell_length_c                   5.89
_cell_volume                     235.099
_database_code_amcsd             0015542
_exptl_crystal_density_diffrn    2.811
_cod_original_formula_sum        'Ca2 Fe P2 O12 H8'
_cod_database_code               9011841
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_type_symbol
_atom_site_attached_hydrogens
Ca 0.34100 0.21000 0.71000 Ca 0
Fe 0.00000 0.00000 0.00000 Fe 0
P 0.43300 0.72100 0.77600 P 0
O1 0.31900 0.37000 0.11600 O 0
O2 0.30800 0.55200 0.68100 O 0
O3 0.32400 0.87800 0.97800 O 0
O4 0.40900 0.84700 0.57500 O 0
Wat1 0.10100 0.21600 0.30900 O 2
Wat2 0.05300 0.75900 0.24800 O 2
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
;
2023-05-10T18:53:30+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 0015542
