#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/00/9010026.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_9010026
loop_
_publ_author_name
'Konnert, J. A.'
'Evans, H. T.'
_publ_section_title
;Crystal structure and crystal chemistry of melanovanadite, a natural vanadium
 bronze Locality: Minas Ragra, Cerro de Pasco, Peru
;
_journal_name_full               'American Mineralogist'
_journal_page_first              637
_journal_page_last               644
_journal_volume                  72
_journal_year                    1987
_chemical_compound_source        'Minas Ragra, Cerro de Pasco, Peru'
_chemical_formula_sum            'Ca1.02 H10 O15 V4'
_chemical_name_mineral           Melanovanadite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.18
_cell_angle_beta                 101.62
_cell_angle_gamma                82.86
_cell_formula_units_Z            2
_cell_length_a                   6.360
_cell_length_b                   18.090
_cell_length_c                   6.276
_cell_volume                     662.672
_database_code_amcsd             0001095
_exptl_crystal_density_diffrn    2.479
_cod_original_formula_sum        'Ca1.02 V4 O15 H10'
_cod_database_code               9010026
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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca1 0.22200 0.24230 0.31660 0.90000 0.13100 Ca 0
Ca2 0.22620 0.74090 0.32350 0.12000 0.13100 Ca 0
V1A 0.67070 0.04680 0.69850 1.00000 0.11000 V 0
V2A 0.21740 0.02050 0.85580 1.00000 0.09000 V 0
O1A 0.03880 0.00020 0.28110 1.00000 0.15000 O 0
O2A 0.21760 0.10970 0.04440 1.00000 0.17000 O 0
O3A 0.67610 0.13920 0.72180 1.00000 0.14000 O 0
O4A 0.68510 0.04860 0.01170 1.00000 0.13000 O 0
O5A 0.37420 0.01490 0.63530 1.00000 0.12000 O 0
V1B 0.67260 0.54530 0.69570 1.00000 0.09500 V 0
V2B 0.21850 0.52110 0.85710 1.00000 0.11400 V 0
O1B 0.03870 0.50310 0.28580 1.00000 0.12000 O 0
O2B 0.20500 0.60900 0.04530 1.00000 0.14000 O 0
O3B 0.68560 0.63320 0.70670 1.00000 0.18000 O 0
O4B 0.68170 0.54900 0.01110 1.00000 0.13000 O 0
O5B 0.37130 0.51860 0.63620 1.00000 0.12000 O 0
Wat6 0.02050 0.75080 0.01090 1.00000 0.19000 O 2
Wat7 0.08330 0.16740 0.49620 1.00000 0.19000 O 2
Wat8 0.58520 0.20890 0.25610 1.00000 0.21000 O 2
Wat9 0.07590 0.67090 0.51710 1.00000 0.21000 O 2
Wat10 0.59800 0.71110 0.29080 1.00000 0.21000 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
;
2023-05-10T18:52:20+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 0001095
