#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/09/8100985.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_8100985
loop_
_publ_author_name
'Champarnaud-Mesjard, Jean-Claude'
'Thomas, Philippe'
'Colas-Dutreilh, Maggy'
'Oufkir, Abdelrhani'
_publ_section_title
;
Crystal structure of dilead tritellurate (IV), Pb₂Te₃O₈
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              185
_journal_page_last               186
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     Pb2Te3O8
_chemical_formula_sum            'O8 Pb2 Te3'
_chemical_formula_weight         925.18
_chemical_name_common            'Dilead tritellurate IV'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   19.522(4)
_cell_length_b                   7.1210(10)
_cell_length_c                   18.813(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2615.3(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    7.049
_exptl_crystal_density_meas      7.03(3)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthorombic' was replaced with
'orthorhombic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'Pb2 Te3 O8'
_cod_database_code               8100985
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.30694(2) 0.36838(5) 0.409754(18) 0.02165(13) Uani 1 16 h d . . .
Pb2 Pb 0.19202(3) 0.51144(7) 0.2500 0.02098(14) Uani 1 8 g d S . .
Te1 Te 0.5000 0.10935(16) 0.2500 0.0183(2) Uani 1 4 c d S . .
Te2 Te 0.5000 0.29782(12) 0.07310(4) 0.01944(19) Uani 1 8 f d S . .
Te3 Te 0.38651(4) 0.84543(8) 0.41615(3) 0.01857(15) Uani 1 16 h d . . .
Te4 Te 0.38797(5) 0.56518(11) 0.2500 0.01803(18) Uani 1 8 g d S . .
O1 O 0.5000 0.0909(14) 0.1354(5) 0.026(2) Uani 1 8 f d S . .
O2 O 0.4160(6) 0.0000 0.5000 0.028(2) Uani 1 8 e d S . .
O3 O 0.3243(4) 0.7013(11) 0.4683(4) 0.0279(15) Uani 1 16 h d . . .
O4 O 0.3352(4) 0.6859(9) 0.3215(3) 0.0228(13) Uani 1 16 h d . . .
O5 O 0.3285(4) 0.0335(9) 0.3839(3) 0.0232(14) Uani 1 16 h d . . .
O6 O 0.4278(4) 0.4314(11) 0.1130(4) 0.0296(15) Uani 1 16 h d . . .
O7 O 0.4270(5) 0.9433(13) 0.2500 0.0205(18) Uani 1 8 g d S . .
O8 O 0.3375(6) 0.3442(13) 0.2500 0.027(2) Uani 1 8 g d S . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O3 2.372(7) 4_566 ?
Pb1 O6 2.440(7) 10_556 ?
Pb1 O5 2.470(7) . ?
Pb1 O3 2.635(7) . ?
Pb2 O7 2.373(10) 7_545 ?
Pb2 O8 2.439(9) 7 ?
Pb2 O5 2.556(6) 7 ?
Pb2 O5 2.556(6) 16 ?
Pb2 O4 2.732(7) 7_545 ?
Pb2 O4 2.732(7) 16_545 ?
Te1 O7 1.852(9) 1_545 ?
Te1 O7 1.852(9) 3_645 ?
Te1 O1 2.161(9) . ?
Te1 O1 2.161(9) 10_556 ?
Te2 O6 1.859(7) 12_655 ?
Te2 O6 1.859(7) . ?
Te2 O1 1.882(9) . ?
Te3 O5 1.856(7) 1_565 ?
Te3 O3 1.868(7) . ?
Te3 O2 2.008(3) 1_565 ?
Te3 O4 2.338(6) . ?
Te4 O8 1.857(10) . ?
Te4 O4 1.899(6) 10_556 ?
Te4 O4 1.899(6) . ?
O2 Te3 2.008(3) 1_545 ?
O2 Te3 2.008(3) 4_566 ?
O3 Pb1 2.372(7) 4_566 ?
O4 Pb2 2.732(7) 7 ?
O5 Te3 1.856(7) 1_545 ?
O5 Pb2 2.556(6) 7_545 ?
O6 Pb1 2.440(7) 10_556 ?
O7 Te1 1.852(9) 1_565 ?
O7 Pb2 2.373(10) 7 ?
O8 Pb2 2.439(9) 7_545 ?
