#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004636.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_9004636
loop_
_publ_author_name
'Sokolova, E. V.'
'Hawthorne, F. C.'
'McCammon, C. A.'
'Liferovich, R. P.'
_publ_section_title
;
 The crystal structure of gladiusite, (Fe,Mg)4Fe2(PO4)(OH)11(H2O)
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1121
_journal_page_last               1130
_journal_paper_doi               10.2113/gscanmin.39.4.1121
_journal_volume                  39
_journal_year                    2001
_chemical_formula_sum            'Fe4.1 H11.32 Mg1.69 Mn0.05 O16 P'
_chemical_name_mineral           Gladiusite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.000
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.950
_cell_length_b                   11.650
_cell_length_c                   6.2660
_cell_volume                     1237.331
_database_code_amcsd             0005729
_exptl_crystal_density_diffrn    3.066
_cod_original_formula_sum        'Fe4.1 Mn.05 Mg1.69 P O16 H11.32'
_cod_database_code               9004636
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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Fe1 0.07420 0.56530 0.62400 1.00000 0.00880 Fe 0
Fe2 0.06970 0.56720 0.12400 0.48000 0.00880 Fe 0
Mn2 0.06970 0.56720 0.12400 0.05000 0.00880 Mn 0
Mg2 0.06970 0.56720 0.12400 0.45000 0.00880 Mg 0
Fe3 0.23820 0.00340 0.62300 1.00000 0.00720 Fe 0
Fe4 0.23260 0.01050 0.11800 0.50000 0.00720 Fe 0
Mg4 0.23260 0.01050 0.11800 0.50000 0.00720 Mg 0
Fe5 0.11520 0.83880 0.87100 1.00000 0.00740 Fe 0
Fe6 0.10980 0.84480 0.37800 0.12000 0.00740 Fe 0
Mg6 0.10980 0.84480 0.37800 0.74000 0.00740 Mg 0
P -0.05930 0.72810 0.37400 1.00000 0.01580 P 0
O-H1 0.11800 0.96410 0.63600 1.00000 0.01170 O 1
O-H2 0.11400 0.95700 0.13600 1.00000 0.01170 O 1
O-H3 0.22900 0.12200 0.87100 1.00000 0.01490 O 1
O-H4 0.22900 0.11200 0.39600 1.00000 0.01490 O 1
O-H5 0.12140 0.72800 0.61700 1.00000 0.01190 O 1
O-H6 0.13200 0.72600 0.11600 1.00000 0.01190 O 1
O-H7 0.14400 0.49500 0.86600 1.00000 0.02370 O 1
O-H8 0.14300 0.50700 0.38500 1.00000 0.02370 O 1
O-H9 0.23500 0.87900 0.86800 1.00000 0.01100 O 1
O-H10 0.23200 0.88600 0.35800 1.00000 0.01100 O 1
O11 -0.01590 0.84560 0.39200 1.00000 0.01370 O 0
Wat12 -0.00020 0.83400 0.89900 1.00000 0.01370 O 2
O-H13 -0.00590 0.58900 0.87900 1.00000 0.01240 O 1
O14 -0.01180 0.61500 0.36700 1.00000 0.01240 O 0
O15 -0.10050 0.73700 0.15300 1.00000 0.01450 O 0
O16 -0.11710 0.72500 0.56100 1.00000 0.01450 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
;
2023-05-18T11:38:22+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
;
2024-08-02T12:20:39+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
'OH2' -> 'O-H2'
'OH3' -> 'O-H3'
'OH4' -> 'O-H4'
'OH5' -> 'O-H5'
'OH6' -> 'O-H6'
'OH7' -> 'O-H7'
'OH8' -> 'O-H8'
'OH9' -> 'O-H9'
'OH10' -> 'O-H10'
'OH13' -> 'O-H13'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005729
