data_Tl2SbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   5.02
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2SbSe
_chemical_formula_sum   'Tl2 Sb1 Se1'
_cell_volume   112.58
_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  Tl2  1  0.0  0.51  0.8  1.0
  Tl  Tl3  1  0.0  0.0  0.8  1.0
  Sb  Sb0  1  0.0  0.51  0.0  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Tl2SbSe
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   4.0
_cell_length_b   5.02
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   Tl2SbSe
_chemical_formula_sum   'Tl2 Sb1 Se1'
_cell_volume   112.58
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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  0.0  0.0  0.8  1.0
  Tl  Tl1  1  0.0  0.5  0.8  1.0
  Sb  Sb2  1  0.0  0.5  -0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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