#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/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
_chemical_name_systematic          'Zirconium arsenide telluride (1/1.43/0.46)'
_chemical_formula_structural       'Zr As1.43 Te0.46'
_chemical_formula_sum            'As1.43 Te0.46 Zr'
_[local]_cod_chemical_formula_sum_orig 'As1.43 Te.46 Zr'
_publ_section_title
;
Etude cristallographique de l'arsenotellurure de zirconium quadratique
;
_space_group_IT_number           129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_[local]_cod_cif_authors_sg_H-M  'P 4/n m m Z'
loop_
_publ_author_name
  'Mosset, A'
  'Jeannin, Y'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    7
_journal_year                      1973
_journal_page_first                124
_journal_page_last                 131
_cell_length_a                     3.82(1)
_cell_length_b                     3.82
_cell_length_c                     8.17(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       119.2
_cell_formula_units_Z              2
_exptl_crystal_density_meas        7.14(5)
_symmetry_cell_setting             tetragonal
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_type_symbol
_atom_type_oxidation_number
  As2-  -2.190
  Zr4+   4.000
  Te2-  -2.000
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_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)
_refine_ls_R_factor_all            0.081
_cod_database_code 1008961