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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/9/00/10/9001088.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_9001088
loop_
_publ_author_name
'Downs, J. W.'
'Gibbs, G. V.'
_publ_section_title
;An exploratory examination of the electron density and electrostatic
 potential of phenakite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              769
_journal_page_last               777
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'Be2 O4 Si'
_chemical_name_mineral           Phenakite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   12.472
_cell_length_b                   12.472
_cell_length_c                   8.251
_cell_volume                     1111.500
_database_code_amcsd             0001110
_exptl_crystal_density_diffrn    2.961
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Si Be2 O4'
_cod_database_code               9001088
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
Si 0.00350 0.00300 0.00300 0.00141 0.00005 0.00014
Be1 0.00520 0.00550 0.00480 0.00260 -0.00050 0.00030
Be2 0.00450 0.00560 0.00530 0.00230 -0.00010 0.00000
O1 0.00750 0.00420 0.00360 0.00370 0.00000 -0.00030
O2 0.00270 0.00440 0.00590 0.00170 -0.00020 -0.00030
O3 0.00430 0.00470 0.00350 0.00140 0.00030 0.00010
O4 0.00400 0.00470 0.00350 0.00100 -0.00020 -0.00030
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.19562 0.98402 0.74990
Be1 0.19430 0.98410 0.41560
Be2 0.19410 0.98220 0.08460
O1 0.20975 0.12125 0.75030
O2 0.33382 0.00040 0.74991
O3 0.12223 0.91217 0.91497
O4 0.12228 0.91342 0.58495