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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/44/9004405.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_9004405
loop_
_publ_author_name
'Cooper, M. A.'
'Hawthorne, F. C.'
_publ_section_title
;
 The crystal structure of ludlockite, PbFe4As10O22, the mineral with
 pentameric arsenite groups and orange hair
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              79
_journal_page_last               89
_journal_volume                  34
_journal_year                    1996
_chemical_formula_sum            'As10 Fe4 O22 Pb'
_chemical_name_mineral           Ludlockite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)'
_symmetry_space_group_name_H-M   'A -1'
_cell_angle_alpha                101.84
_cell_angle_beta                 100.21
_cell_angle_gamma                90.60
_cell_length_a                   10.426
_cell_length_b                   12.074
_cell_length_c                   18.349
_cell_formula_units_Z            4
_cell_volume                     2222.262
_database_code_amcsd             0005479
_exptl_crystal_density_diffrn    4.578
_cod_original_formula_sum        'Pb Fe4 As10 O22'
_cod_database_code               9004405
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
-x,-y,-z
-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pb 0.24520 0.25922 0.74729
Fe1 0.48400 0.52300 0.26270
Fe2 0.25030 0.58270 0.74750
Fe3 0.01940 0.51440 0.24130
Fe4 0.25210 0.34600 0.25320
As1 0.17160 0.61920 0.92339
As2 0.23720 0.49780 0.12130
As3 0.43700 0.50370 0.90356
As4 0.49030 0.26000 0.13975
As5 0.03270 0.38080 0.90857
As6 0.45860 0.77180 0.09138
As7 0.05510 0.41560 0.59003
As8 0.33260 0.50320 0.57116
As9 0.00320 0.82150 0.85918
As10 0.26860 0.58700 0.38155
O1 0.13100 0.59010 0.82150
O2 0.34930 0.48620 0.32120
O3 0.15620 0.19940 0.19760
O4 0.36760 0.54150 0.67200
O5 0.11620 0.45540 0.69110
O6 0.09050 0.38850 0.30380
O7 0.41100 0.35970 0.20020
O8 0.34700 0.72970 0.80590
O9 0.37900 0.48920 0.80510
O10 0.20670 0.89450 0.06020
O11 0.14680 0.62360 0.31220
O12 0.44080 0.32790 0.68510
O13 0.28670 0.51130 0.93510
O14 0.36310 0.21710 0.88600
O15 0.04390 0.36680 0.81230
O16 0.04190 0.53460 0.93900
O17 0.45110 0.90140 0.05380
O18 0.47830 0.65210 0.92420
O19 0.15460 0.43980 0.18540
O20 0.14400 0.62480 0.11080
O21 0.35770 0.58580 0.19110
O22 0.03260 0.55540 0.57520
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005479
