data_[Tl3Sn1As3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1253]
_cell_length_b [6.7348]
_cell_length_c [18.8184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [116.8035]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl3SnAs3]
_chemical_formula_sum '[Tl3 Sn1 As3]'
_cell_volume [692.8999]
_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  0.0685  0.4230  0.5992  1
  Tl  Tl1  1  0.7334  0.6870  0.5669  1
  Tl  Tl2  1  0.9079  0.4174  0.3963  1
  Sn  Sn3  1  0.3046  0.9751  0.4115  1
  As  As4  1  0.2815  0.0767  0.5505  1
  As  As5  1  0.3555  0.3800  0.4607  1
  As  As6  1  0.6698  0.0676  0.5148  1
]