#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/05/9010575.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_9010575
loop_
_publ_author_name
'Cooper, M. A.'
'Hawthorne, F. C.'
'Ball, N. A.'
'Cerny, P.'
'Kristiansen, R.'
_publ_section_title
;
 Oftedalite, (Sc,Ca,Mn2+)2 K (Be,Al)3 Si12 O30, a new member of the milarite
 group from the Heftetjern pegmatite, Tordal, Norway: description and crystal
 structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              943
_journal_page_last               949
_journal_paper_doi               10.2113/gscanmin.44.4.943
_journal_volume                  44
_journal_year                    2006
_chemical_compound_source        'Heftetjern pegmatite, Tordal, Norway'
_chemical_formula_sum
'Al0.141 Be2.859 Ca1.03 Fe0.03 K Mn0.09 O30 Sc0.84 Si12 Y0.01'
_chemical_name_mineral           Oftedalite
_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                   10.097
_cell_length_b                   10.097
_cell_length_c                   13.991
_cell_volume                     1235.276
_database_code_amcsd             0006096
_exptl_crystal_density_diffrn    2.614
_cod_original_formula_sum
'K (Sc.84 Ca1.03 Mn.09 Y.01 Fe.03) (Be2.859 Al.141) Si12 O30'
_cod_database_code               9010575
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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
KC 0.00000 0.00000 0.25000 1.00000 0.02040 K 0
ScA 0.33333 0.66667 0.25000 0.42000 0.00900 Sc 0
CaA 0.33333 0.66667 0.25000 0.51500 0.00900 Ca 0
MnA 0.33333 0.66667 0.25000 0.04500 0.00900 Mn 0
YA 0.33333 0.66667 0.25000 0.00500 0.00900 Y 0
Fe2+A 0.33333 0.66667 0.25000 0.01500 0.00900 Fe 0
BeT2 0.00000 0.50000 0.25000 0.95300 0.00900 Be 0
AlT2 0.00000 0.50000 0.25000 0.04700 0.00900 Al 0
SiT1 0.08840 0.34660 0.10937 1.00000 0.00760 Si 0
O1 0.10440 0.40050 0.00000 1.00000 0.01400 O 0
O2 0.20300 0.28180 0.13000 1.00000 0.02200 O 0
O3 0.12160 0.48170 0.18160 1.00000 0.01600 O 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
;
2023-05-23T09:22:43+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 0006096
