data_[Te6As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [15.7488]
_cell_length_b [3.9091]
_cell_length_c [6.0011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [TeAs]
_chemical_formula_sum '[Te6 As6]'
_cell_volume [369.4433]
_cell_formula_units_Z [6]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Te  Te0  4  0.1859  0.2730  0.2475  1
  Te  Te1  2  0.0000  0.4782  0.6672  1
  As  As2  4  0.1895  0.2228  0.7383  1
  As  As3  2  0.0000  0.9807  0.3630  1
]