data_[Tl6Te2As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pnc2]
_cell_length_a [19.1134]
_cell_length_b [6.4495]
_cell_length_c [10.3333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [Tl3TeAs]
_chemical_formula_sum '[Tl6 Te2 As2]'
_cell_volume [1273.8068]
_cell_formula_units_Z [2]
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
[
  Tl  Tl0  4  0.3924  0.6802  0.4515  1
  Tl  Tl1  2  0.5000  0.0000  0.7138  1
  Te  Te2  2  0.5000  0.0000  0.1633  1
  As  As3  2  0.5000  0.0000  0.4186  1
]