data_TlSb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27
_cell_length_b   4.52
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSb2Se
_chemical_formula_sum   'Tl1 Sb2 Se1'
_cell_volume   122.71
_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  0.14  0.26  1.0  1.0
  Sb  Sb0  1  0.0  0.0  0.09  1.0
  Sb  Sb1  1  0.14  0.26  0.76  1.0
  Se  Se2  1  0.0  0.0  0.68  1.0

data_TlSb2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.27
_cell_length_b   4.52
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSb2Se
_chemical_formula_sum   'Tl1 Sb2 Se1'
_cell_volume   122.71
_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  0.14  0.26  1.0  1.0
  Sb  Sb1  1  0.0  0.0  0.09  1.0
  Sb  Sb2  1  0.14  0.26  0.76  1.0
  Se  Se3  1  0.0  0.0  0.68  1.0

Tl Sb Sb Se
Tl Sb Sb Se 0 1 o o + 0 2 o o o 2 3 o o o 