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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$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_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_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
KC 0.01750 0.01750 0.02600 0.00870 0.00000 0.00000
ScA 0.00700 0.00700 0.01310 0.00350 0.00000 0.00000
CaA 0.00700 0.00700 0.01310 0.00350 0.00000 0.00000
MnA 0.00700 0.00700 0.01310 0.00350 0.00000 0.00000
YA 0.00700 0.00700 0.01310 0.00350 0.00000 0.00000
Fe2+A 0.00700 0.00700 0.01310 0.00350 0.00000 0.00000
BeT2 0.01000 0.00900 0.00800 0.00500 0.00000 0.00000
AlT2 0.01000 0.00900 0.00800 0.00500 0.00000 0.00000
SiT1 0.00580 0.00570 0.01100 0.00270 -0.00110 -0.00240
O1 0.02100 0.01700 0.00500 0.01100 0.00000 0.00000
O2 0.02300 0.02800 0.02800 0.02300 -0.00300 -0.00200
O3 0.02300 0.01300 0.01500 0.01200 -0.00100 -0.00400
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
KC 0.00000 0.00000 0.25000 1.00000 0.02040
ScA 0.33333 0.66667 0.25000 0.42000 0.00900
CaA 0.33333 0.66667 0.25000 0.51500 0.00900
MnA 0.33333 0.66667 0.25000 0.04500 0.00900
YA 0.33333 0.66667 0.25000 0.00500 0.00900
Fe2+A 0.33333 0.66667 0.25000 0.01500 0.00900
BeT2 0.00000 0.50000 0.25000 0.95300 0.00900
AlT2 0.00000 0.50000 0.25000 0.04700 0.00900
SiT1 0.08840 0.34660 0.10937 1.00000 0.00760
O1 0.10440 0.40050 0.00000 1.00000 0.01400
O2 0.20300 0.28180 0.13000 1.00000 0.02200
O3 0.12160 0.48170 0.18160 1.00000 0.01600
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006096