#------------------------------------------------------------------------------
#$Date: 2012-02-24 19:13:23 +0200 (Fri, 24 Feb 2012) $
#$Revision: 34330 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/05/4000568.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_4000568
_journal_name_full   'Chemistry of Materials'
_journal_year       2005
_chemical_formula_sum   'Ba3 Cu1.94 Se10 Sn3'
_chemical_formula_weight          1681.02
_symmetry_cell_setting            monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
_cell_length_a                    6.6246(7)
_cell_length_b                    13.6012(14)
_cell_length_c                    23.097(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  94.723(2)
_cell_angle_gamma                 90.00
_cell_volume                      2074.0(4)
_cell_formula_units_Z             4
_cell_measurement_temperature     298(2)
_exptl_crystal_density_diffrn     5.384
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ba1 Ba 0.54207(7) 0.14122(3) 0.22353(2) 0.02010(9) Uani 1 1 d . . .
Ba2 Ba 0.97679(7) 0.96363(3) 0.10304(2) 0.02135(10) Uani 1 1 d . . .
Ba3 Ba 0.46879(8) 0.85268(3) 0.41272(2) 0.02368(10) Uani 1 1 d . . .
Sn1 Sn 0.53898(7) 0.33991(3) 0.90339(2) 0.01576(10) Uani 1 1 d . . .
Sn2 Sn 0.54637(7) 0.16541(3) 0.04269(2) 0.01449(9) Uani 1 1 d . . .
Sn3 Sn 0.45057(7) 0.81294(3) 0.24109(2) 0.01370(9) Uani 1 1 d . . .
Cu1 Cu 0.44806(16) 0.55099(9) 0.79245(5) 0.0321(3) Uani 1 1 d . . .
Cu2 Cu 0.5365(2) 0.44638(11) 0.04765(7) 0.0558(6) Uani 0.941(5) 1 d P . .
Se1 Se 0.70146(11) 0.35278(6) 0.28576(3) 0.01928(15) Uani 1 1 d . . .
Se2 Se 0.30288(11) 0.23282(5) 0.95913(3) 0.01715(14) Uani 1 1 d . . .
Se3 Se 0.03199(11) 0.17290(5) 0.18788(3) 0.01710(14) Uani 1 1 d . . .
Se4 Se 0.30512(11) 0.96158(5) 0.28638(4) 0.01922(15) Uani 1 1 d . . .
Se5 Se 0.29114(11) 0.25216(5) 0.34454(3) 0.01746(14) Uani 1 1 d . . .
Se6 Se 0.76959(11) 0.05772(5) 0.34999(3) 0.01755(14) Uani 1 1 d . . .
Se7 Se 0.46749(11) 0.01414(5) 0.09754(3) 0.01886(15) Uani 1 1 d . . .
Se8 Se 0.76772(11) 0.44638(5) 0.97005(3) 0.01582(14) Uani 1 1 d . . .
Se9 Se 0.90105(11) 0.15009(5) 0.01455(3) 0.01844(14) Uani 1 1 d . . .
Se10 Se 0.53191(12) 0.30847(5) 0.11255(3) 0.01659(14) Uani 1 1 d . . .
_cod_database_code 4000568