data_[Tl2In4Te2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.2563]
_cell_length_b [8.0234]
_cell_length_c [7.7264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8772]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlIn2Te]
_chemical_formula_sum '[Tl2 In4 Te2]'
_cell_volume [256.1540]
_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  2  0.0286  0.2500  0.0462  1.0
  In  In1  4  0.3959  0.0333  0.7584  1.0
  Te  Te2  2  0.2050  0.7500  0.4683  1.0
]