data_[Tl1In3As2]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.9600]
_cell_length_b [6.9402]
_cell_length_c [19.3779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [TlIn3As2]
_chemical_formula_sum '[Tl1 In3 As2]'
_cell_volume [532.5696]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.6258  1
  In  In1  2  0.0000  0.2570  0.4523  1
  In  In2  1  0.5000  0.5000  0.5639  1
  As  As3  1  0.5000  0.0000  0.5059  1
  As  As4  1  0.5000  0.5000  0.3999  1
]