data_[Tl1Cd4As3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cd  1.6900  1.5500  1.0900
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.9344]
_cell_length_b [7.6459]
_cell_length_c [19.6574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [TlCd4As3]
_chemical_formula_sum '[Tl1 Cd4 As3]'
_cell_volume [591.3358]
_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  0.5000  0.5000  0.4003  1
  Cd  Cd1  2  0.0000  0.1850  0.3957  1
  Cd  Cd2  1  0.5000  0.0000  0.5025  1
  Cd  Cd3  1  0.5000  0.5000  0.5728  1
  As  As4  2  0.0000  0.2541  0.5511  1
  As  As5  1  0.0000  0.0000  0.6310  1
]