data_Tl2PtSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   5.31
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   93.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2PtSe
_chemical_formula_sum   'Tl2 Pt1 Se1'
_cell_volume   95.13
_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  0.22  0.65  0.42  1.0
  Tl  Tl3  1  0.7  0.65  0.14  1.0
  Pt  Pt0  1  0.85  0.0  0.78  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Tl2PtSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   5.31
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   93.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2PtSe
_chemical_formula_sum   'Tl2 Pt1 Se1'
_cell_volume   95.13
_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  0.22  0.65  0.42  1.0
  Tl  Tl1  1  0.7  0.65  0.14  1.0
  Pt  Pt2  1  0.85  0.0  0.78  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Tl Tl Pt Se
Tl Tl Pt Se 0 1 - o o 0 1 o o o 1 3 + + o 2 3 + o + 