#------------------------------------------------------------------------------
#$Date: 2023-03-27 08:00:38 +0100 (Mon, 27 Mar 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/78/9017876.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_9017876
loop_
_publ_author_name
'Missen, O. P.'
'Back, M. E.'
'Mills, S. J.'
'Roberts, A. C.'
'LePage, Y.'
'Pinch, W. W.'
'Mandarino, J. A.'
_publ_section_title
;
 Crystal chemistry of zemannite-type structures: III. Keystoneite,
 the Ni2+-analogue of zemannite, and ferrotellurite discredited
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              355
_journal_page_last               364
_journal_volume                  59
_journal_year                    2021
_chemical_compound_source        'Keystone mine, Boulder County, Colorado, USA'
_chemical_formula_sum            'Fe0.47 H7.62 Mg0.79 Mn0.1 Ni1.25 O12.81 Te3'
_chemical_name_mineral           Keystoneite
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.3667
_cell_length_b                   9.3667
_cell_length_c                   7.6173
_cell_volume                     578.769
_database_code_amcsd             0020974
_exptl_crystal_density_diffrn    4.130
_cod_data_source_file            inputs/fixed/split/07444.cif
_cod_data_source_block           07444
_cod_original_formula_sum        'Te3 Ni1.25 Mg.79 Fe.47 Mn.1 O12.81 H7.62'
_cod_database_code               9017876
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,x,1/2+z
-y,x-y,z
-x,-y,1/2+z
-x+y,-x,z
y,-x+y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Te 0.03420 0.03440 0.02270 0.01810 0.00330 0.00540
NiM1 0.02400 0.02400 0.01200 0.01220 0.00000 0.00000
MgM1 0.02400 0.02400 0.01200 0.01220 0.00000 0.00000
Fe3+M2 0.03400 0.03400 0.01700 0.01710 0.00000 0.00000
NiM2 0.03400 0.03400 0.01700 0.01710 0.00000 0.00000
Mn3+M2 0.03400 0.03400 0.01700 0.01710 0.00000 0.00000
MgM2 0.03400 0.03400 0.01700 0.01710 0.00000 0.00000
O1 0.03300 0.03500 0.02000 0.01700 0.01200 0.01400
O2 0.04700 0.05600 0.02700 0.03100 -0.02000 0.00800
O3 0.03800 0.02100 0.03000 0.00400 0.00700 -0.01700
MgM3 0.02700 0.02700 0.05600 0.01300 0.00000 0.00000
NiM3 0.02700 0.02700 0.05600 0.01300 0.00000 0.00000
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
Te 0.45864 0.50074 0.42810 1.00000 0.03010
NiM1 0.66667 0.33333 0.61210 0.90000 0.02030
MgM1 0.66667 0.33333 0.61210 0.10000 0.02030
Fe3+M2 0.66667 0.33333 0.24450 0.47000 0.02860
NiM2 0.66667 0.33333 0.24450 0.32000 0.02860
Mn3+M2 0.66667 0.33333 0.24450 0.10000 0.02860
MgM2 0.66667 0.33333 0.24450 0.10000 0.02860
O1 0.66090 0.49900 0.42500 1.00000 0.02900
O2 0.14300 0.48800 0.60900 1.00000 0.04100
O3 0.85700 0.51900 -0.25200 1.00000 0.03500
MgM3 0.00000 0.00000 0.50200 0.59000 0.03600
NiM3 0.00000 0.00000 0.50200 0.03000 0.03600
Wat1 0.86600 0.80800 0.33800 0.73000 0.05500
Wat2 0.86000 0.80200 0.17700 0.54000 0.04100
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020974