#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008961.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_1008961
loop_
_publ_author_name
'Mosset, A'
'Jeannin, Y'
_publ_section_title
;
Etude cristallographique de l'arsenotellurure de zirconium quadratique
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              124
_journal_page_last               131
_journal_paper_doi               10.1016/0022-4596(73)90144-8
_journal_volume                  7
_journal_year                    1973
_chemical_formula_structural     'Zr As1.43 Te0.46'
_chemical_formula_sum            'As1.43 Te0.46 Zr'
_chemical_name_systematic        'Zirconium arsenide telluride (1/1.43/0.46)'
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.82(1)
_cell_length_b                   3.82
_cell_length_c                   8.17(2)
_cell_volume                     119.2
_exptl_crystal_density_meas      7.14(5)
_refine_ls_R_factor_all          0.081
_cod_original_sg_symbol_H-M      'P 4/n m m Z'
_cod_original_formula_sum        'As1.43 Te.46 Zr'
_cod_database_code               1008961
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,z
x,1/2-y,z
1/2-x,1/2-y,z
y,x,z
1/2-y,x,z
y,1/2-x,z
1/2-y,1/2-x,z
-x,-y,-z
1/2+x,-y,-z
-x,1/2+y,-z
1/2+x,1/2+y,-z
-y,-x,-z
1/2+y,-x,-z
-y,1/2+x,-z
1/2+y,1/2+x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
As1 0.003(1) 0. 0. 0.003(1) 0. 0.004(1)
Zr1 0.006(1) 0. 0. 0.006(1) 0. 0.003(1)
As2 0.006(1) 0. 0. 0.006(1) 0. 0.003(1)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
As1 As2- 2 a 0.75 0.25 0. 1. 0 d
Zr1 Zr4+ 2 c 0.25 0.25 0.2599 0.575 0 d
As2 As2- 2 c 0.25 0.25 0.2599 0.425 0 d
Zr2 Zr4+ 2 c 0.25 0.25 0.6192 0.43 0 d
Te1 Te2- 2 c 0.25 0.25 0.6192 0.455 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
As2- -2.190
Zr4+ 4.000
Te2- -2.000
