#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/02/9000248.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_9000248
loop_
_publ_author_name
'Moore, P. B.'
'Ghose, S.'
_publ_section_title
;
 A novel face-sharing octahedral trimer in the crystal structure of seamanite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1527
_journal_page_last               1538
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'B H6 Mn3 O10 P'
_chemical_name_mineral           Seamanite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.811
_cell_length_b                   15.114
_cell_length_c                   6.691
_cell_volume                     789.909
_database_code_amcsd             0000258
_exptl_crystal_density_diffrn    3.133
_cod_original_formula_sum        'Mn3 P B (O10 H6)'
_cod_database_code               9000248
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-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
Mn1 0.27830 0.47580 0.25000 0.00671 Mn 0
Mn2 0.35070 0.64060 0.50160 0.00735 Mn 0
P 0.69310 0.55420 0.25000 0.00380 P 0
B 0.00720 0.31460 0.25000 0.00798 B 0
O-H1 0.46150 0.36880 0.25000 0.01153 O 1
O-H2 0.18620 0.61650 0.25000 0.01013 O 1
O-H3 0.03990 0.40990 0.25000 0.01279 O 1
O-H4 -0.18460 0.30270 0.25000 0.00874 O 1
O-H5 0.08100 0.27390 0.07420 0.01418 O 1
O6 0.72460 0.49610 0.06480 0.01153 O 0
O7 0.50420 0.58450 0.25000 0.01140 O 0
O8 0.81120 0.63400 0.25000 0.01216 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:46:02+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 0000258
