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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/07/9000741.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_9000741
loop_
_publ_author_name
'Grey, I. E.'
'Gatehouse, B. M.'
_publ_section_title
;
 The crystal structure of nigerite-24R
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1255
_journal_page_last               1264
_journal_volume                  64
_journal_year                    1979
_chemical_compound_source        'Mt Garnet, northern Queensland, Australia'
_chemical_formula_sum            'Al7.45 Fe1.4 H O16 Sn Zn0.7'
_chemical_name_mineral           Ferronigerite-6N6S
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_cell_angle_alpha                17.508
_cell_angle_beta                 17.508
_cell_angle_gamma                17.508
_cell_length_a                   18.826
_cell_length_b                   18.826
_cell_length_c                   18.826
_cell_volume                     527.034
_database_code_amcsd             0000754
_exptl_crystal_density_diffrn    4.415
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Al7.45 Sn Fe1.4 Zn.7 O16 H'
_cod_database_code               9000741
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-z,-y
-z,-x,-y
y,x,z
y,z,x
-z,-y,-x
-x,-y,-z
x,z,y
z,x,y
-y,-x,-z
-y,-z,-x
z,y,x
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
Al(1) 0.50000 0.00000 0.50000 0.70000 0.00304
Sn(2) 0.28684 0.28684 0.28684 1.00000 0.00393
Al(3) 0.03070 0.03070 0.03070 0.60000 0.00659
Fe(3) 0.03070 0.03070 0.03070 0.40000 0.00659
Al(4) 0.75013 0.75013 0.25328 1.00000 0.00443
Al(5) 0.12488 0.12488 0.12488 1.00000 0.00279
Fe(6) 0.53153 0.53153 0.53153 0.50000 0.00494
Zn(6) 0.53153 0.53153 0.53153 0.40000 0.00494
Al(6) 0.53153 0.53153 0.53153 0.10000 0.00494
Fe(7) 0.22047 0.22047 0.22047 0.50000 0.00836
Zn(7) 0.22047 0.22047 0.22047 0.30000 0.00836
Al(7) 0.22047 0.22047 0.22047 0.20000 0.00836
Al(8) 0.00000 0.00000 0.50000 1.00000 0.00418
O(1) 0.15580 0.15580 0.62570 1.00000 0.01191
O-H(2) 0.35040 0.35040 0.35040 1.00000 0.01153
O(3) 0.44200 0.44200 0.92130 1.00000 0.01241
O(4) 0.06440 0.06440 0.06440 1.00000 0.01115
O(5) 0.04390 0.04390 0.60260 1.00000 0.01039
O(6) 0.56660 0.56660 0.56660 1.00000 0.00329
O(7) 0.70560 0.70560 0.14670 1.00000 0.01229
O(8) 0.18440 0.18440 0.18440 1.00000 0.00912