#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/71/9017149.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_9017149
loop_
_publ_author_name
'Ahmed, F. R.'
'Barnes, W. H.'
_publ_section_title
;
 The crystal structure of rossite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              713
_journal_page_last               726
_journal_volume                  7
_journal_year                    1963
_chemical_compound_source        'Dolores River, Colorado, USA'
_chemical_formula_sum            'Ca H8 O10 V2'
_chemical_name_mineral           Rossite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.53
_cell_angle_beta                 114.97
_cell_angle_gamma                103.38
_cell_formula_units_Z            2
_cell_length_a                   8.534
_cell_length_b                   8.556
_cell_length_c                   7.015
_cell_volume                     425.242
_database_code_amcsd             0005081
_exptl_crystal_density_diffrn    2.421
_cod_data_source_file            inputs/fixed/downloads/05/05879.cif
_cod_data_source_block           05879
_cod_original_formula_sum        'Ca V2 O10 H8'
_cod_database_code               9017149
loop_
_space_group_symop_operation_xyz
x,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
Ca 0.83900 0.15030 0.99270 0.01013 Ca 0
V1 0.43580 0.33280 0.80020 0.00912 V 0
V2 0.37830 0.33660 0.27560 0.00912 V 0
O1 0.47200 0.41420 0.09920 0.00849 O 0
O2 0.49670 0.38350 0.58330 0.01229 O 0
Wat3 0.80420 0.27310 0.69760 0.02267 O 2
O4 0.16250 0.32070 0.17850 0.01811 O 0
O5 0.21190 0.23150 0.65760 0.02115 O 0
O6 0.53570 0.19030 0.84340 0.01811 O 0
O7 0.37410 0.13850 0.19840 0.01621 O 0
Wat8 0.98480 0.01080 0.77750 0.01621 O 2
Wat9 0.71950 0.11620 0.25330 0.02115 O 2
Wat10 0.89480 0.43980 0.20720 0.04154 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
;
2023-05-10T18:57:49+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 0005081
