#------------------------------------------------------------------------------
#$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/09/9000991.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_9000991
loop_
_publ_author_name
'Brown, G. E.'
'Mills, B. A.'
_publ_section_title
;High-temperature structure and crystal chemistry of hydrous alkali-rich beryl
 from the Harding pegmatite, Taos County, New Mexico Sample: T = 800 deg C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              547
_journal_page_last               556
_journal_volume                  71
_journal_year                    1986
_chemical_formula_sum
;Al2.15 Be2.58 Ca0.02 Cs0.09 Fe0.01 H2 K0.05 Li0.39 Mg0.02 Na0.21 O18.55
 Si5.88
;
_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                   9.259
_cell_length_b                   9.259
_cell_length_c                   9.264
_cell_volume                     687.792
_database_code_amcsd             0001013
_diffrn_ambient_temperature      1073.15
_exptl_crystal_density_diffrn    2.745
_cod_original_formula_sum
'Be2.58 Li.39 Al2.15 Si5.88 O18.55 Cs.09 K.05 Na.21 Ca.02 Mg.02 Fe.01 H2'
_cod_database_code               9000991
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
Be2 0.50000 0.00000 0.25000 0.86000 Be 0
Li2 0.50000 0.00000 0.25000 0.13000 Li 0
Al2 0.50000 0.00000 0.25000 0.01000 Al 0
Al 0.66667 0.33333 0.25000 1.00000 Al 0
Si1 0.38860 0.11830 0.00000 0.98000 Si 0
Al1 0.38860 0.11830 0.00000 0.02000 Al 0
O1 0.30420 0.23360 0.00000 1.00000 O 0
O2 0.49740 0.14650 0.14380 1.00000 O 0
WatC1 0.00000 0.00000 0.25000 0.55000 O 2
CsC1 0.00000 0.00000 0.25000 0.09000 Cs 0
KC1 0.00000 0.00000 0.25000 0.05000 K 0
NaC2 0.00000 0.00000 0.00000 0.21000 Na 0
CaC2 0.00000 0.00000 0.00000 0.02000 Ca 0
MgC2 0.00000 0.00000 0.00000 0.02000 Mg 0
FeC2 0.00000 0.00000 0.00000 0.01000 Fe 0
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
;
2023-05-23T09:13:58+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 0001013
