#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/00/9000068.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_9000068
loop_
_publ_author_name
'Donaldson, D. M.'
'Barnes, W. H.'
_publ_section_title
;
 The structures of the minerals of the descloizite and adelite groups: II -
 pyrobelonite.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              580
_journal_page_last               596
_journal_volume                  40
_journal_year                    1955
_chemical_formula_sum            'H Mn O7 Pb V'
_chemical_name_mineral           Pyrobelonite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.663
_cell_length_b                   6.191
_cell_length_c                   9.522
_cell_volume                     451.739
_database_code_amcsd             0000071
_exptl_crystal_density_diffrn    6.265
_cod_original_formula_sum        'Pb Mn V O7 H'
_cod_database_code               9000068
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+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
Pb 0.13410 0.25000 0.17760 0.01267 Pb 0
Mn 0.00000 0.00000 0.50000 0.00760 Mn 0
V 0.36540 0.75000 0.31280 0.01013 V 0
O1 0.18400 0.75000 0.43700 ? O 0
O2 0.54000 0.75000 0.40800 ? O 0
O3 0.37100 0.51300 0.20900 ? O 0
O4 0.37100 0.98700 0.20900 ? O 0
O-H 0.13900 0.25000 0.41700 ? O 1
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
;
2023-05-10T18:45:42+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 0000071
