#------------------------------------------------------------------------------
#$Date: 2023-07-06 21:05:47 +0300 (Thu, 06 Jul 2023) $
#$Revision: 285044 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/44/9004402.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_9004402
loop_
_publ_author_name
'Ercit, T. S.'
'Hawthorne, F. C.'
_publ_section_title
;
 Murataite, a UB12 derivative structure with condensed Keggin molecules
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1223
_journal_page_last               1229
_journal_volume                  33
_journal_year                    1995
_chemical_formula_sum
;Ca0.36 Dy0.3 Er0.3 F8 Fe Ho0.12 Lu0.06 Mn0.18 Na4.06 Nb1.56 O32.34 Si0.11
 Ti9.56 Tm0.06 Y2.22 Yb0.3 Zn2.81
;
_chemical_name_mineral           Murataite-(Y)
_space_group_IT_number           216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.886
_cell_length_b                   14.886
_cell_length_c                   14.886
_cell_volume                     3298.633
_database_code_amcsd             0005476
_exptl_crystal_density_diffrn    4.070
_cod_original_formula_sum
;Y2.22 Dy.3 Ho.12 Er.3 Tm.06 Yb.3 Lu.06 Na4.06 Ca.36 Mn.18 Ti9.56 Nb1.56
 Zn2.81 Fe Si.11 O32.34 F8
;
_cod_database_code               9004402
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
-z,x,-y
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-y,z,-x
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-x,y,-z
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
x,-z,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
z,-y,-x
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
y,-x,-z
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
x,z,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
z,y,x
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
y,x,z
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
-z,-x,y
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-y,-z,x
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-x,-y,z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
z,-x,-y
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
y,-z,-x
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
x,-y,-z
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
-x,z,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-z,y,-x
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-y,x,-z
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-x,-z,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-z,-y,x
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-y,-x,z
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
z,x,y
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
y,z,x
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
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
YX 0.18120 0.00000 0.00000 0.37000 ? Y 0
DyX 0.18120 0.00000 0.00000 0.05000 ? Dy 0
HoX 0.18120 0.00000 0.00000 0.02000 ? Ho 0
ErX 0.18120 0.00000 0.00000 0.05000 ? Er 0
TmX 0.18120 0.00000 0.00000 0.01000 ? Tm 0
YbX 0.18120 0.00000 0.00000 0.05000 ? Yb 0
LuX 0.18120 0.00000 0.00000 0.01000 ? Lu 0
NaX 0.18120 0.00000 0.00000 0.35000 ? Na 0
CaX 0.18120 0.00000 0.00000 0.06000 ? Ca 0
MnX 0.18120 0.00000 0.00000 0.03000 ? Mn 0
TiM1 0.16290 0.16290 0.50870 0.76000 ? Ti 0
NbM1 0.16290 0.16290 0.50870 0.13000 ? Nb 0
NaM1 0.16290 0.16290 0.50870 0.11000 ? Na 0
ZnM2 -0.17220 -0.17220 -0.17220 0.48000 ? Zn 0
FeM2 -0.17220 -0.17220 -0.17220 0.25000 ? Fe 0
NaM2 -0.17220 -0.17220 -0.17220 0.16000 ? Na 0
TiM2 -0.17220 -0.17220 -0.17220 0.11000 ? Ti 0
ZnT 0.50000 0.50000 0.50000 0.89000 0.01350 Zn 0
SiT 0.50000 0.50000 0.50000 0.11000 0.01350 Si 0
O1 0.29760 0.07290 0.07290 1.00000 0.00850 O 0
O2 0.39620 0.39620 0.74200 0.82000 0.01000 O 0
O3 0.57380 0.57380 0.57380 1.00000 0.00560 O 0
O4 0.25000 0.25000 0.76700 0.08333 0.01000 O 0
O5 0.01500 0.25000 0.25000 0.70000 0.01320 O 0
F5 0.01500 0.25000 0.25000 0.30000 0.01320 F 0
O6 -0.07900 -0.07900 -0.07900 0.45000 0.01160 O 0
F6 -0.07900 -0.07900 -0.07900 0.55000 0.01160 F 0
F 0.10600 0.10600 0.08500 0.33333 0.01000 F 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
;
2023-05-23T09:16:40+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 0005476
