#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/54/9005425.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_9005425
loop_
_publ_author_name
'Bonazzi, P.'
'Menchetti, S.'
_publ_section_title
;
 Crystal chemistry of aeschynite-(Y) from the Western Alps:
 residual electron density on difference-Fourier map
 Sample: CE
 - note: O1 z coordinate altered to match reported bond lengths
 Locality: western Alps
;
_journal_issue                   6
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              1043
_journal_page_last               1049
_journal_volume                  11
_journal_year                    1999
_chemical_formula_sum
;Ce0.001 Dy0.076 Er0.041 Fe0.01 Gd0.056 Nb0.17 Nd0.005 O6 Sm0.013 Ta0.01
 Th0.04 Ti1.8 U0.08 W0.06 Y0.61 Yb0.025
;
_chemical_name_mineral           Aeschynite-(Y)
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.881
_cell_length_b                   7.484
_cell_length_c                   5.156
_cell_formula_units_Z            4
_cell_volume                     419.871
_exptl_crystal_density_diffrn    5.206
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-03-31
;
_cod_original_formula_sum
;Y.61 Ce.001 Nd.005 Sm.013 Gd.056 Dy.076 Er.041 Yb.025 Th.04 U.08 Fe.01 Ti1.8
 Nb.17 Ta.01 W.06 O6
;
_cod_database_code               9005425
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
YA Y 0.45060 0.25000 0.03580 0.61000 0.01110
CeA Ce 0.45060 0.25000 0.03580 0.00100 0.01110
NdA Nd 0.45060 0.25000 0.03580 0.00500 0.01110
SmA Sm 0.45060 0.25000 0.03580 0.01300 0.01110
GdA Gd 0.45060 0.25000 0.03580 0.05600 0.01110
DyA Dy 0.45060 0.25000 0.03580 0.07600 0.01110
ErA Er 0.45060 0.25000 0.03580 0.04100 0.01110
YbA Yb 0.45060 0.25000 0.03580 0.02500 0.01110
ThA Th 0.45060 0.25000 0.03580 0.04000 0.01110
UA U 0.45060 0.25000 0.03580 0.08000 0.01110
FeA Fe 0.45060 0.25000 0.03580 0.01000 0.01110
TiB Ti 0.35890 0.51160 0.54400 0.90000 0.01520
NbB Nb 0.35890 0.51160 0.54400 0.08500 0.01520
TaB Ta 0.35890 0.51160 0.54400 0.00500 0.01520
WB W 0.35890 0.51160 0.54400 0.01000 0.01520
WC W 0.17800 0.25000 0.60200 0.04000 0.02400
O1 O 0.28720 0.43420 0.88070 1.00000 0.01600
O2 O 0.52610 0.45600 0.73880 1.00000 0.01700
O3 O 0.61770 0.25000 0.30870 1.00000 0.01800
O4 O 0.35270 0.25000 0.43320 1.00000 0.01500
_database_code_amcsd 0006810
