#------------------------------------------------------------------------------
#$Date: 2023-07-06 21:05:47 +0300 (Thu, 06 Jul 2023) $
#$Revision: 285044 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/70/9007073.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_9007073
loop_
_publ_author_name
'Quartieri, S.'
'Boscherini, F.'
'Chaboy, J.'
'Dalconi, M. C.'
'Oberti, R.'
'Zanetti, A.'
_publ_section_title
;Characterization of trace Nd and Ce site preference and coordination in
 natural melanites: a combined X-ray diffraction and high-energy XAFS study
 Sample: A204
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              495
_journal_page_last               502
_journal_paper_doi               10.1007/s00269-002-0251-9
_journal_volume                  29
_journal_year                    2002
_chemical_formula_sum
;Al0.28 Ca2.912 Ce0.003 Fe1.336 Mg0.146 Mn0.019 Na0.025 Nd0.003 O12 Si2.337
 Ti0.889 Y0.007 Zr0.039
;
_chemical_name_mineral           Melanite
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.124
_cell_length_b                   12.124
_cell_length_c                   12.124
_cell_volume                     1782.123
_database_code_amcsd             0008658
_exptl_crystal_density_diffrn    3.800
_cod_original_formula_sum
;Ca2.912 Na.025 Zr.039 Y.007 Ce.003 Nd.003 Al.28 Fe1.336 Mn.019 Mg.146 Si2.337
 Ti.889 O12
;
_cod_database_code               9007073
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
z,1/2-x,1/2+y
1/2+z,-x,+y
-y,1/2+z,1/2-x
1/2-y,+z,-x
x,1/2-y,1/2+z
1/2+x,-y,+z
-z,1/2+x,1/2-y
1/2-z,+x,-y
y,1/2-z,1/2+x
1/2+y,-z,+x
-x,1/2+y,1/2-z
1/2-x,+y,-z
3/4+x,1/4-z,3/4-y
1/4+x,3/4-z,1/4-y
3/4-z,1/4+y,3/4+x
1/4-z,3/4+y,1/4+x
3/4+y,1/4-x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-x,1/4+z,3/4+y
1/4-x,3/4+z,1/4+y
3/4+z,1/4-y,3/4-x
1/4+z,3/4-y,1/4-x
3/4-y,1/4+x,3/4+z
1/4-y,3/4+x,1/4+z
1/4+x,1/4+z,1/4+y
3/4+x,3/4+z,3/4+y
1/4-z,1/4-y,1/4-x
3/4-z,3/4-y,3/4-x
1/4+y,1/4+x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-x,1/4-z,1/4-y
3/4-x,3/4-z,3/4-y
1/4+z,1/4+y,1/4+x
3/4+z,3/4+y,3/4+x
1/4-y,1/4-x,1/4-z
3/4-y,3/4-x,3/4-z
1/2+z,x,1/2-y
+z,1/2+x,-y
1/2-y,-z,1/2+x
-y,1/2-z,+x
1/2+x,y,1/2-z
+x,1/2+y,-z
1/2-z,-x,1/2+y
-z,1/2-x,+y
1/2+y,z,1/2-x
+y,1/2+z,-x
1/2-x,-y,1/2+z
-x,1/2-y,+z
1/2-z,1/2+x,y
-z,+x,1/2+y
1/2+y,1/2-z,-x
+y,-z,1/2-x
1/2-x,1/2+y,z
-x,+y,1/2+z
1/2+z,1/2-x,-y
+z,-x,1/2-y
1/2-y,1/2+z,x
-y,+z,1/2+x
1/2+x,1/2-y,-z
+x,-y,1/2-z
3/4-x,3/4+z,1/4-y
1/4-x,1/4+z,3/4-y
3/4+z,3/4-y,1/4+x
1/4+z,1/4-y,3/4+x
3/4-y,3/4+x,1/4-z
1/4-y,1/4+x,3/4-z
3/4+x,3/4-z,1/4+y
1/4+x,1/4-z,3/4+y
3/4-z,3/4+y,1/4-x
1/4-z,1/4+y,3/4-x
3/4+y,3/4-x,1/4+z
1/4+y,1/4-x,3/4+z
1/4-x,3/4-z,3/4+y
3/4-x,1/4-z,1/4+y
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,1/4-x
1/4-y,3/4-x,3/4+z
3/4-y,1/4-x,1/4+z
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,1/4-y
1/4-z,3/4-y,3/4+x
3/4-z,1/4-y,1/4+x
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,1/4-z
-z,-x,-y
1/2-z,1/2-x,1/2-y
y,z,x
1/2+y,1/2+z,1/2+x
-x,-y,-z
1/2-x,1/2-y,1/2-z
z,x,y
1/2+z,1/2+x,1/2+y
-y,-z,-x
1/2-y,1/2-z,1/2-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
CaX 0.12500 0.00000 0.25000 0.97070 0.00950 Ca 0
NaX 0.12500 0.00000 0.25000 0.00830 0.00950 Na 0
ZrX 0.12500 0.00000 0.25000 0.01300 0.00950 Zr 0
SrX 0.12500 0.00000 0.25000 0.00030 0.00950 Sr 0
YX 0.12500 0.00000 0.25000 0.00230 0.00950 Y 0
CeX 0.12500 0.00000 0.25000 0.00100 0.00950 Ce 0
NdX 0.12500 0.00000 0.25000 0.00100 0.00950 Nd 0
SmX 0.12500 0.00000 0.25000 0.00030 0.00950 Sm 0
GdX 0.12500 0.00000 0.25000 0.00030 0.00950 Gd 0
DyX 0.12500 0.00000 0.25000 0.00030 0.00950 Dy 0
AlY 0.00000 0.00000 0.00000 0.14000 0.00697 Al 0
FeY 0.00000 0.00000 0.00000 0.66800 0.00697 Fe 0
MnY 0.00000 0.00000 0.00000 0.00950 0.00697 Mn 0
MgY 0.00000 0.00000 0.00000 0.07300 0.00697 Mg 0
SiZ 0.37500 0.00000 0.25000 0.77900 0.00633 Si 0
TiZ 0.37500 0.00000 0.25000 0.29630 0.00633 Ti 0
O 0.03770 0.04810 0.65360 1.00000 0.01216 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
;
2023-05-23T09:19:31+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 0008658
