#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/41/9004185.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_9004185
loop_
_publ_author_name
'Szymanski, J. T.'
_publ_section_title
;
 The crystal structure of mannardite, a new hydrated cryptomelane-group
 (hollandite) mineral with a doubled short axis
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              67
_journal_page_last               78
_journal_volume                  24
_journal_year                    1986
_chemical_formula_sum            'Ba0.517 Cr0.508 H2 O8.483 Ti2.984 V0.508'
_chemical_name_mineral           Mannardite
_space_group_IT_number           88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.357
_cell_length_b                   14.357
_cell_length_c                   5.908
_cell_volume                     1217.777
_database_code_amcsd             0005210
_exptl_crystal_density_diffrn    4.406
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'Ba.517 (Ti2.984 V.508 Cr.508) O8.483 H2'
_cod_database_code               9004185
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
3/4+y,1/4-x,1/4-z
1/4+y,3/4-x,3/4-z
3/4-y,1/4+x,1/4+z
1/4-y,3/4+x,3/4+z
1/2+x,y,1/2-z
+x,1/2+y,-z
1/2-x,-y,1/2+z
-x,1/2-y,+z
3/4-y,3/4+x,3/4-z
1/4-y,1/4+x,1/4-z
3/4+y,3/4-x,3/4+z
1/4+y,1/4-x,1/4+z
-x,-y,-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
Ba1 0.00000 0.25000 0.62500 0.11400 Ba 0
Ba2 0.00000 0.25000 0.54740 0.02800 Ba 0
Ba3 0.00000 0.25000 0.12500 0.80800 Ba 0
Ba4 0.00000 0.25000 0.05250 0.02800 Ba 0
Ti1 0.24452 0.34237 0.12453 0.74600 Ti 0
V1 0.24452 0.34237 0.12453 0.22000 V 0
Cr1 0.24452 0.34237 0.12453 0.03400 Cr 0
Ti2 0.59098 0.50933 0.12613 0.74600 Ti 0
Cr2 0.59098 0.50933 0.12613 0.22000 Cr 0
V2 0.59098 0.50933 0.12613 0.03400 V 0
O1 0.32008 0.22580 0.12611 1.00000 O 0
O2 0.35252 0.56283 0.12194 1.00000 O 0
O3 0.18545 0.10368 0.12477 1.00000 O 0
O4 0.47578 0.43039 0.12928 1.00000 O 0
Wat1 0.00000 0.25000 0.62500 0.83000 O 2
Wat2 0.00000 0.25000 0.12500 0.13600 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:37:58+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 0005210
