#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/73/9017352.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_9017352
loop_
_publ_author_name
'Lafuente, B.'
'Downs, R. T.'
_publ_section_title
;
 Redetermination of brackebuschite, Pb2Mn3+(VO4)2(OH)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              293
_journal_page_last               296
_journal_volume                  72
_journal_year                    2016
_chemical_compound_source        'Sierra de Cordoba, Argentina'
_chemical_formula_sum            'As0.02 Fe0.09 H Mn0.82 O9 Pb2 V1.98 Zn0.09'
_chemical_name_mineral           Brackebuschite
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.195
_cell_angle_gamma                90
_cell_length_a                   7.6492
_cell_length_b                   6.1262
_cell_length_c                   8.9241
_cell_formula_units_Z            2
_cell_volume                     387.202
_database_code_amcsd             0020434
_exptl_crystal_density_diffrn    6.156
_cod_data_source_file            inputs/fixed/downloads/12/12213.cif
_cod_data_source_block           12213
_cod_original_formula_sum        'Pb2 (Mn.82 Fe.09 Zn.09) (V1.98 As.02) O9 H'
_cod_database_code               9017352
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-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_occupancy
_atom_site_U_iso_or_equiv
Pb1 0.32423 -0.25000 0.39735 1.00000 0.02766
Pb2 -0.25814 -0.25000 0.25617 1.00000 0.02176
Mn 0.00000 0.00000 0.00000 0.82000 0.00476
Fe 0.00000 0.00000 0.00000 0.09000 0.00476
Zn 0.00000 0.00000 0.00000 0.09000 0.00476
V1 0.55901 0.75000 0.82401 0.99000 0.00821
As1 0.55901 0.75000 0.82401 0.01000 0.00821
V2 0.96053 0.75000 0.66182 0.99000 0.00864
As2 0.96053 0.75000 0.66182 0.01000 0.00864
O1 0.49270 0.97560 0.70410 1.00000 0.01670
O2 0.45460 0.75000 0.95830 1.00000 0.03040
O3 0.80840 0.75000 0.94070 1.00000 0.01240
O4 0.73010 0.75000 0.54410 1.00000 0.02560
O5 0.01150 0.98820 0.78010 1.00000 0.01470
O6 0.07670 0.75000 0.53770 1.00000 0.02490
O7 0.18370 0.75000 0.08140 1.00000 0.01020
H 0.26800 0.75000 0.03400 1.00000 0.03000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020434
