#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/08/9000841.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_9000841
loop_
_publ_author_name
'Isaacs, A. M.'
'Peacor, D. R.'
_publ_section_title
;
 The crystal structure of thadeuite, Mg(Ca,Mn)(Mg,Fe,Mn)2(PO4)2(OH,F)2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              120
_journal_page_last               125
_journal_volume                  67
_journal_year                    1982
_chemical_formula_sum            'Ca0.95 Fe0.58 H2 Mg2.18 Mn0.29 O10 P2'
_chemical_name_mineral           Thadeuite
_space_group_IT_number           20
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.412
_cell_length_b                   13.563
_cell_length_c                   8.545
_cell_volume                     743.124
_database_code_amcsd             0000859
_exptl_crystal_density_diffrn    3.248
_cod_original_formula_sum        'P2 Mg2.18 Fe.58 Mn.29 Ca.95 O10 H2'
_cod_database_code               9000841
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
x,-y,-z
1/2+x,1/2-y,-z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
P 0.16180 0.33820 0.04590 1.00000 P 0
Mg1 0.00000 0.14600 0.25000 1.00000 Mg 0
Mg2 0.35410 0.38400 0.40430 0.59000 Mg 0
Fe2 0.35410 0.38400 0.40430 0.29000 Fe 0
Mn2 0.35410 0.38400 0.40430 0.12000 Mn 0
Mn3 0.50000 0.03610 0.25000 0.05000 Mn 0
Ca3 0.50000 0.03610 0.25000 0.95000 Ca 0
O1 0.11990 0.22810 0.06870 1.00000 O 0
O2 0.33280 0.37350 0.15850 1.00000 O 0
O3 0.27330 0.14310 0.37640 1.00000 O 0
O4 0.03470 0.39960 0.42240 1.00000 O 0
O-H 0.14890 0.03850 0.13220 1.00000 O 1
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
;
2023-05-10T18:46:48+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
;
2024-08-02T12:19:51+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 0000859
