#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/07/9000771.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_9000771
loop_
_publ_author_name
'Romming, C.'
'Raade, G.'
_publ_section_title
;
 The crystal structure of althausite, Mg4(PO4)2(OH,O)(F, )
;
_journal_name_full               'American Mineralogist'
_journal_page_first              488
_journal_page_last               498
_journal_volume                  65
_journal_year                    1980
_chemical_formula_sum            'F0.25 H0.37 Mg4 O8.56 P2'
_chemical_name_mineral           Althausite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.258
_cell_length_b                   6.054
_cell_length_c                   14.383
_cell_volume                     719.063
_database_code_amcsd             0000784
_exptl_crystal_density_diffrn    2.783
_cod_original_formula_sum        'Mg4 P2 O8.56 F.25 H.37'
_cod_database_code               9000771
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mg1 0.13402 0.00414 0.16858 1.00000 ? Mg 0
Mg2 0.34763 0.25000 0.42143 1.00000 ? Mg 0
Mg3 0.07712 0.25000 0.57505 1.00000 ? Mg 0
P1 0.48845 0.25000 0.14583 1.00000 ? P 0
P2 0.22456 0.25000 0.84820 1.00000 ? P 0
O11 0.38234 0.04123 0.14137 1.00000 ? O 0
O12 0.60739 0.25000 0.06273 1.00000 ? O 0
O13 0.59147 0.25000 0.23554 1.00000 ? O 0
O21 0.11583 0.04268 0.85336 1.00000 ? O 0
O22 0.32077 0.25000 0.75588 1.00000 ? O 0
O23 0.34092 0.25000 0.93021 1.00000 ? O 0
F 0.33500 0.25000 0.56627 0.25000 ? F 0
O 0.09124 0.25000 0.07585 0.19000 ? O 0
O-h 0.09124 0.25000 0.07585 0.37000 ? O 0
H 0.15400 0.25000 0.03500 0.37000 0.02026 H 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
;
2023-05-18T08:39:19+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
;
2024-08-02T12:19:49+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh' -> 'O-h'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000784
