#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/01/9000188.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_9000188
loop_
_publ_author_name
'Baur, W. H.'
_publ_section_title
;
 A comparison of the crystal structures of pseudolaueite and laueite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1312
_journal_page_last               1323
_journal_volume                  54
_journal_year                    1969
_chemical_formula_sum            'Fe2 H18 Mn O18 P2'
_chemical_name_mineral           Pseudolaueite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.63
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.647
_cell_length_b                   7.428
_cell_length_c                   10.194
_cell_volume                     706.796
_database_code_amcsd             0000193
_exptl_crystal_density_diffrn    2.484
_cod_original_cell_volume        706.797
_cod_original_formula_sum        'Mn Fe2 P2 O18 H18'
_cod_database_code               9000188
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mn 0.00000 0.00000 0.00000 0.01646 Mn 0
Fe 0.24660 0.12940 0.50150 0.00760 Fe 0
P 0.51170 0.37530 0.68230 0.01013 P 0
O1 0.16070 0.10010 0.65850 0.01267 O 0
O2 0.43680 0.21380 0.60330 0.01267 O 0
O3 0.03220 0.15540 0.83570 0.01520 O 0
O4 0.07340 0.04950 0.35920 0.01520 O 0
O-H5 0.67740 0.12050 0.48050 0.01267 O 1
Wat6 0.34000 0.16760 0.33210 0.02786 O 2
Wat7 0.24610 0.96360 0.08180 0.02786 O 2
Wat8 0.01690 0.23300 0.12760 0.02153 O 2
Wat9 0.37020 0.05730 0.88170 0.02280 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
;
2023-05-10T18:45:54+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 0000193
