#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/41/9004120.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_9004120
loop_
_publ_author_name
'Hawthorne, F. C.'
'Cerny, P.'
_publ_section_title
;
 The alkali-metal positions in Cs-Li beryl
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              414
_journal_page_last               421
_journal_volume                  15
_journal_year                    1977
_chemical_formula_sum
'Al2 Be2.613 Ca0.003 Cs0.134 H2 K0.033 Li0.436 Na0.313 O18.66 Rb0.006 Si5.958'
_chemical_name_mineral           Beryl
_space_group_IT_number           192
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.212
_cell_length_b                   9.212
_cell_length_c                   9.236
_cell_volume                     678.770
_database_code_amcsd             0005142
_exptl_crystal_density_diffrn    2.815
_cod_original_formula_sum
'Si5.958 Be2.613 Li.436 Al2 O18.66 Na.313 K.033 Rb.006 Ca.003 Cs.134 H2'
_cod_database_code               9004120
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,-z
x-y,x,z
-y,-x,1/2+z
y,x,1/2-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,-z
-x,-y,z
x,x-y,1/2+z
-x,-x+y,1/2-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,-z
y,-x+y,z
-x+y,y,1/2+z
x-y,-y,1/2-z
-x,-y,-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 0.00806 0.00806 0.00605 0.00419 0.00000 0.00000
Be 0.01354 0.00645 0.00691 0.00322 0.00000 0.00000
Li 0.01354 0.00645 0.00691 0.00322 0.00000 0.00000
Al 0.00935 0.00935 0.00605 0.00468 0.00000 0.00000
O1 0.01709 0.01386 0.01685 0.01032 0.00000 0.00000
O2 0.01548 0.01741 0.01037 0.00967 -0.00597 -0.00485
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Si 0.38920 0.11890 0.00000 0.99300 ? Si 0
Be 0.50000 0.00000 0.25000 0.87100 ? Be 0
Li 0.50000 0.00000 0.25000 0.12900 ? Li 0
Al 0.66667 0.33333 0.25000 1.00000 ? Al 0
O1 0.30480 0.23520 0.00000 1.00000 ? O 0
O2 0.49830 0.14730 0.14450 1.00000 ? O 0
Na 0.00000 0.00000 0.00000 0.31300 0.03166 Na 0
K 0.00000 0.00000 0.00000 0.03300 0.03166 K 0
Rb 0.00000 0.00000 0.00000 0.00600 0.03166 Rb 0
Ca 0.00000 0.00000 0.00000 0.00300 0.03166 Ca 0
Li 0.00000 0.00000 0.00000 0.04900 0.03166 Li 0
Cs 0.00000 0.00000 0.25000 0.13400 0.03166 Cs 0
Wat 0.00000 0.00000 0.25000 0.66000 0.03166 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:37:56+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005142