#------------------------------------------------------------------------------
#$Date: 2024-05-29 16:00:33 +0200 (Wed 29 de May de 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/74/9017466.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_9017466
loop_
_publ_author_name
'Tsirelson, V. G.'
'Sokolova, Y. V.'
'Urusov, V. S.'
_publ_section_title
;
 An X-ray diffraction study of the electron-density distribution and
 electrostatic potential in phenakite Be2SiO4
;
_journal_name_full               'Geochemistry International'
_journal_page_first              101
_journal_page_last               110
_journal_volume                  24
_journal_year                    1987
_chemical_compound_source        'natural crystal from unreported locality'
_chemical_formula_sum            'Be2 O4 Si'
_chemical_name_mineral           Phenakite
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   12.485
_cell_length_b                   12.485
_cell_length_c                   8.264
_cell_formula_units_Z            18
_cell_volume                     1115.573
_database_code_amcsd             0020478
_exptl_crystal_density_diffrn    2.950
_cod_data_source_file            inputs/fixed/downloads/15/15211.cif
_cod_data_source_block           15211
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Be2 Si O4'
_cod_database_code               9017466
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
Be1 0.00468 0.00462 0.00484 0.00148 0.00045 0.00009
Be2 0.00462 0.00557 0.00439 0.00284 0.00000 -0.00072
Si1 0.00237 0.00261 0.00221 0.00124 -0.00005 0.00018
O1 0.00456 0.00669 0.00301 0.00349 -0.00032 -0.00023
O2 0.00503 0.00355 0.00502 0.00243 -0.00063 0.00000
O3 0.00385 0.00326 0.00387 0.00047 0.00009 -0.00009
O4 0.00438 0.00397 0.00311 0.00095 -0.00023 -0.00036
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Be1 0.98290 0.19422 0.41568
Be2 0.98397 0.19423 0.08424
Si1 0.98394 0.19561 0.75004
O1 0.12104 0.20967 0.74972
O2 0.00007 0.33346 0.75016
O3 0.91341 0.12231 0.91475
O4 0.91235 0.12222 0.58504
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020478
