#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/49/9014914.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_9014914
loop_
_publ_author_name
'Elliott, P.'
'Pring, A.'
_publ_section_title
;
 The crystal structure of gatehouseite
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              2823
_journal_page_last               2832
_journal_paper_doi               10.1180/minmag.2011.075.6.2823
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source
'Iron Monarch quarry, Iron Knob, South Australia, Australia'
_chemical_formula_sum            'As0.06 H4 Mn5 O12 P1.76 Si0.18'
_chemical_name_mineral           Gatehouseite
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   17.9733
_cell_length_b                   5.6916
_cell_length_c                   9.130
_cell_formula_units_Z            4
_cell_volume                     933.970
_database_code_amcsd             0018567
_exptl_crystal_density_diffrn    3.803
_cod_original_formula_sum        'Mn5 (P1.76 Si.18 As.06) O12 H4'
_cod_database_code               9014914
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+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
Mn1 0.43287 0.26702 0.75423 1.00000 0.01270
Mn2 0.02916 0.05350 0.89058 1.00000 0.01360
Mn3 0.22447 0.06464 0.85360 1.00000 0.01270
Mn4 0.12506 0.55556 0.87768 1.00000 0.01080
Mn5 0.32013 0.58215 -0.00286 1.00000 0.01370
P1 0.37369 0.11630 0.07189 0.88000 0.01320
Si1 0.37369 0.11630 0.07189 0.09000 0.01320
As1 0.37369 0.11630 0.07189 0.03000 0.01320
P2 0.12297 0.19340 0.17988 0.88000 0.00870
Si2 0.12297 0.19340 0.17988 0.09000 0.00870
As2 0.12297 0.19340 0.17988 0.03000 0.00870
O-h1 0.04860 0.72750 0.01690 1.00000 0.01730
O-h2 0.20420 0.38420 0.73710 1.00000 0.01550
O-h3 0.04400 0.36580 0.75600 1.00000 0.01740
O-h4 0.21650 0.74090 -0.03000 1.00000 0.01760
O5 0.14370 0.42870 0.25750 1.00000 0.01570
O6 0.12730 0.22460 0.00910 1.00000 0.01480
O7 0.17320 -0.01380 0.22800 1.00000 0.01670
O8 0.04270 0.11590 0.21900 1.00000 0.01870
O9 0.37600 0.11700 0.24340 1.00000 0.01410
O10 0.29690 0.21150 0.02010 1.00000 0.01830
O11 0.43110 0.29260 0.00370 1.00000 0.01790
O12 0.39090 0.86450 0.01880 1.00000 0.01760
H1 0.00200 0.64900 0.01700 1.00000 0.05000
H2 0.24500 0.48700 0.76100 1.00000 0.05000
H3 0.07400 0.33000 0.67200 1.00000 0.05000
H4 0.21200 0.78500 0.07200 1.00000 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018567
