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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/14/1531450.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1531450
loop_
_publ_author_name
'Floros, N.'
'Rijssenbeek, J.T.'
'Martinson, A.B.'
'Poeppelmeier, K.R.'
_publ_section_title
;
 Structural study of A2 Cu Ti O6 (A = Y, Tb-Lu) compounds
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              1495
_journal_page_last               1498
_journal_volume                  4
_journal_year                    2002
_chemical_formula_sum            'Cu O6 Ti Tm2'
_chemical_name_systematic        'Tm2 (Cu Ti O6)'
_space_group_IT_number           185
_symmetry_space_group_name_Hall  'P 6c -2'
_symmetry_space_group_name_H-M   'P 63 c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   6.113
_cell_length_b                   6.113
_cell_length_c                   11.504
_cell_volume                     372.296
_citation_journal_id_ASTM        SSSCFJ
_cod_data_source_file            Floros_SSSCFJ_2002_914.cif
_cod_data_source_block           Cu1O6Ti1Tm2
_cod_original_cell_volume        372.2959
_cod_original_formula_sum        'Cu1 O6 Ti1 Tm2'
_cod_database_code               1531450
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
y,x,z
-x+y,y,z+1/2
-x,-x+y,z
-y,-x,z+1/2
x-y,-y,z
x,x-y,z+1/2
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
Ti1 Ti+4 0.333 0 0 0.5 0.0
O2 O-2 0.667 0 0.35 1 0.0
O4 O-2 0.3333 0.6667 0.5 1 0.0
Tm1 Tm+3 0.3333 0.6667 0.25 1 0.0
Cu1 Cu+2 0.333 0 0 0.5 0.0
O3 O-2 0 0 0 1 0.0
Tm2 Tm+3 0 0 0.25 1 0.0
O1 O-2 0.333 0 0.16 1 0.0
