data_TlSn2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   132.56
_cell_angle_beta   132.56
_cell_angle_gamma   69.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSn2As
_chemical_formula_sum   'Tl1 Sn2 As1'
_cell_volume   106.07
_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  Tl3  1  0.0  0.35  0.4  1.0
  Sn  Sn1  1  0.35  0.0  0.4  1.0
  Sn  Sn2  1  0.0  0.0  0.8  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_TlSn2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   5.84
_cell_angle_alpha   113.72
_cell_angle_beta   113.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSn2As
_chemical_formula_sum   'Tl1 Sn2 As1'
_cell_volume   106.07
_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  0.05  0.4  0.05  1.0
  Sn  Sn1  1  0.4  0.05  0.05  1.0
  Sn  Sn2  1  0.8  0.8  0.8  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Tl Sn Sn As
Tl Sn Sn As 0 3 o o o 1 3 o o o 2 3 o o + 