#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/26/9002668.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_9002668
loop_
_publ_author_name
'Mancini, F.'
'Harlow, G. E.'
'Cahill, C. L.'
_publ_section_title
;
 The crystal structure and cation ordering of phase-X -
 (K1-x-n)2(Mg1-n[Al,Cr]n)2Si2O7H2x: A potential K- and H-bearing
 phase in the mantle
;
_journal_name_full               'American Mineralogist'
_journal_page_first              302
_journal_page_last               306
_journal_volume                  87
_journal_year                    2002
_chemical_formula_sum            'Al0.06 Cr0.02 K6 Mg1.84 O7 Si2'
_chemical_name_common            Phase-X
_chemical_name_mineral           Phase-X
_space_group_IT_number           185
_symmetry_space_group_name_Hall  'P 6c -2'
_symmetry_space_group_name_H-M   'P 63 c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.028
_cell_length_b                   5.028
_cell_length_c                   13.216
_cell_formula_units_Z            2
_cell_volume                     289.348
_database_code_amcsd             0002757
_exptl_crystal_density_diffrn    5.167
_cod_original_formula_sum        'Si2 Mg1.84 Al.06 Cr.02 K6 O7'
_cod_database_code               9002668
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,z
x-y,x,1/2+z
-y,-x,1/2+z
-y,x-y,z
x-y,-y,z
-x,-y,1/2+z
x,x-y,1/2+z
-x+y,-x,z
y,x,z
y,-x+y,1/2+z
-x+y,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
Si1 0.01020 0.01020 0.00650 0.00510 0.00000 0.00000
Si2 0.00690 0.00690 0.00010 0.00345 0.00000 0.00000
MgM 0.00800 0.00800 0.01370 0.00400 0.00000 0.00000
AlM 0.00800 0.00800 0.01370 0.00400 0.00000 0.00000
CrM 0.00800 0.00800 0.01370 0.00400 0.00000 0.00000
K 0.01530 0.02390 0.00820 -0.00300 0.00260 -0.00010
O1 0.00510 0.00350 0.00520 0.00175 0.00050 0.00000
O2 0.02010 0.02010 0.00840 0.01005 0.00000 0.00000
O3 0.01530 0.02010 0.01900 0.01005 -0.00040 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si1 0.00000 0.00000 0.01270 1.00000
Si2 0.00000 0.00000 0.26020 1.00000
MgM -0.33333 0.33333 0.13770 0.92000
AlM -0.33333 0.33333 0.13770 0.03000
CrM -0.33333 0.33333 0.13770 0.01000
K 0.35320 0.64530 0.38750 1.00000
O1 0.31240 0.00000 0.22840 1.00000
O2 0.00000 0.00000 -0.11100 1.00000
O3 -0.31060 0.00000 0.04930 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002757
