#------------------------------------------------------------------------------
#$Date: 2015-10-09 18:30:52 +0300 (Fri, 09 Oct 2015) $
#$Revision: 162413 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/51/1535185.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_1535185
loop_
_publ_author_name
'Berastegui, P.'
'Eriksson, S.'
'Eriksen, J.'
'Hull, S.'
'Garcia Garcia, F.J.'
_publ_section_title
;
 Synthesis and crystal structure of the alkaline-earth thallates Mn(n) Tl2
 O(3+n) (M = Ca, Sr)
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              433
_journal_page_last               441
_journal_volume                  6
_journal_year                    2004
_chemical_formula_sum            'Ca3 O6 Tl2'
_chemical_name_systematic        'Ca3 Tl2 O6'
_space_group_IT_number           55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.25285
_cell_length_b                   16.51255
_cell_length_c                   3.334594
_cell_volume                     619.612
_citation_journal_id_ASTM        SSSCFJ
_cod_data_source_file            Berastegui_SSSCFJ_2004_1505.cif
_cod_data_source_block           Ca3O6Tl2
_cod_original_cell_volume        619.6118
_cod_database_code               1535185
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z
-x,-y,-z
x,y,-z
-x-1/2,y-1/2,z
x-1/2,-y-1/2,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
O6 O-2 0.04163 0.33348 0.5 1 0.0
Ca3 Ca+2 0.39674 0.35491 0.5 1 0.0
Ca1 Ca+2 0.17 0.22546 0.5 1 0.0
O5 O-2 0.28217 0.09446 0.5 1 0.0
O1 O-2 0.05291 0.16055 0 1 0.0
O2 O-2 0.5 0 0 1 0.0
O4 O-2 0 0 0.5 1 0.0
O7 O-2 0.30823 0.26019 0 1 0.0
Ca2 Ca+2 0.13456 0.45865 0.5 1 0.0
Tl2 Tl+3 0.08633 0.64933 0 1 0.0
Tl1 Tl+3 0.13505 0.04585 0 1 0.0
O3 O-2 0.28 0.43249 0 1 0.0
