#------------------------------------------------------------------------------
#$Date: 2024-05-06 09:39:41 +0200 (Mon 06 de May de 2024) $
#$Revision: 291735 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/98/9009866.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_9009866
loop_
_publ_author_name
'Moore, P. B.'
_publ_section_title
;
 The crystal structure of welinite (Mn+4,W)<1(Mn+2,W,Mg)<3Si(O,OH)7
;
_journal_name_full               'Arkiv for Mineralogi och Geologi'
_journal_page_first              459
_journal_page_last               466
_journal_volume                  4
_journal_year                    1969
_chemical_compound_source        'Langban, Sweden'
_chemical_formula_sum            'Mg0.3 Mn2.81 O7 Si W0.4'
_chemical_name_mineral           Welinite
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   8.155
_cell_length_b                   8.155
_cell_length_c                   4.785
_cell_formula_units_Z            2
_cell_volume                     275.588
_database_code_amcsd             0012047
_exptl_crystal_density_diffrn    4.523
_cod_original_formula_sum        'Mn2.81 W.4 Mg.3 Si O7'
_cod_database_code               9009866
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Mn4+1 0.00000 0.00000 0.01500 0.80000 0.01127
W1 0.00000 0.00000 0.01500 0.10000 0.01127
Mn2+2 0.30430 0.89060 0.00000 0.67000 0.00963
W2 0.30430 0.89060 0.00000 0.10000 0.00963
Mg2 0.30430 0.89060 0.00000 0.10000 0.00963
Si 0.33333 0.66667 0.43700 1.00000 0.00405
O1 0.33333 0.66667 0.76700 1.00000 0.00165
O2 0.13500 0.63000 0.29700 1.00000 0.00570
O3 0.05800 0.84300 -0.23400 1.00000 0.01507
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012047
