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#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/50/9015031.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_9015031
loop_
_publ_author_name
'Malcherek, T.'
'Mihailova, B.'
'Schluter, J.'
'Husdal, T.'
_publ_section_title
;
 Atelisite-(Y), a new rare earth defect silicate of the KDP structure type
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              1053
_journal_page_last               1060
_journal_paper_doi               10.1127/0935-1221/2012/0024-2242
_journal_volume                  24
_journal_year                    2012
_chemical_compound_source        'Stetind quarry, Tysfjord, Norway'
_chemical_formula_sum
'Dy0.03 Er0.05 Gd0.02 H2 O4 Si0.73 Y0.78 Yb0.12'
_chemical_name_mineral           Atelisite-(Y)
_space_group_IT_number           122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.947
_cell_length_b                   6.947
_cell_length_c                   6.133
_cell_formula_units_Z            4
_cell_volume                     295.984
_database_code_amcsd             0019605
_exptl_crystal_density_diffrn    4.331
_cod_original_formula_sum        'Si.73 (Y.78 Yb.12 Er.05 Dy.03 Gd.02) O4 H2'
_cod_database_code               9015031
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2-y,-x,3/4+z
-y,1/2-x,1/4+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-x,1/2+y,1/4-z
1/2-x,+y,3/4-z
-x,-y,z
1/2-x,1/2-y,1/2+z
1/2+y,x,3/4+z
+y,1/2+x,1/4+z
-y,x,-z
1/2-y,1/2+x,1/2-z
x,1/2-y,1/4-z
1/2+x,-y,3/4-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 0.00810 0.00810 0.00670 0.00000 0.00000 0.00000
Y 0.00990 0.00990 0.00590 0.00000 0.00000 0.00000
Yb 0.00990 0.00990 0.00590 0.00000 0.00000 0.00000
Er 0.00990 0.00990 0.00590 0.00000 0.00000 0.00000
Dy 0.00990 0.00990 0.00590 0.00000 0.00000 0.00000
Gd 0.00990 0.00990 0.00590 0.00000 0.00000 0.00000
O 0.00930 0.01980 0.01220 -0.00080 -0.00120 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
Si 0.00000 0.50000 0.25000 0.73000 0.00760
Y 0.00000 0.50000 0.75000 0.78000 0.00860
Yb 0.00000 0.50000 0.75000 0.12000 0.00860
Er 0.00000 0.50000 0.75000 0.05000 0.00860
Dy 0.00000 0.50000 0.75000 0.03000 0.00860
Gd 0.00000 0.50000 0.75000 0.02000 0.00860
O 0.82090 0.54690 0.08520 1.00000 0.01370
H 0.80000 0.68000 0.15000 0.50000 0.04000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019605