#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004649.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_9004649
loop_
_publ_author_name
'Yakubovich, O. V.'
'Massa, W.'
'Liferovich, R. P.'
'McCammon, C. A.'
_publ_section_title
;
 The crystal structure of baricite, (Mg1.70Fe1.30)(PO4)2.8H2O
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1317
_journal_page_last               1324
_journal_paper_doi               10.2113/gscanmin.39.5.1317
_journal_volume                  39
_journal_year                    2001
_chemical_formula_sum            'Fe1.3 H16 Mg1.7 O16 P2'
_chemical_name_mineral           Baricite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.96
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.085
_cell_length_b                   13.390
_cell_length_c                   4.6713
_cell_volume                     609.423
_database_code_amcsd             0005742
_exptl_crystal_density_diffrn    2.441
_cod_original_formula_sum        '(Fe1.3 Mg1.7) P2 O16 H16'
_cod_database_code               9004649
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-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
Fe(1) 0.00000 0.00000 0.50000 0.63000 0.01110 Fe 0
Mg(1) 0.00000 0.00000 0.50000 0.37000 0.01110 Mg 0
Fe(2) 0.50000 0.11050 0.50000 0.33500 0.01090 Fe 0
Mg(2) 0.50000 0.11050 0.50000 0.66500 0.01090 Mg 0
P 0.68507 0.00000 0.11955 1.00000 0.01070 P 0
O(1) -0.39460 0.00000 -0.20840 1.00000 0.01330 O 0
O(2) -0.15820 0.00000 0.13070 1.00000 0.01370 O 0
O(3) -0.65471 0.09621 -0.27430 1.00000 0.01350 O 0
OW(4) 0.10049 0.11636 0.30370 1.00000 0.01580 O 0
OW(5) -0.60123 0.22338 -0.78280 1.00000 0.01840 O 0
H(1) 0.13400 0.09400 0.15200 1.00000 0.02200 H 0
H(2) -0.55400 0.28000 -0.79400 1.00000 0.03000 H 0
H(3) 0.18000 0.12200 0.43900 1.00000 0.03100 H 0
H(4) -0.62300 0.20300 -0.95800 1.00000 0.03400 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
;
2023-05-23T09:18:57+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 0005742
