data_TaPt2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   2.89
_cell_angle_alpha   91.81
_cell_angle_beta   91.81
_cell_angle_gamma   115.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPt2Se
_chemical_formula_sum   'Ta1 Pt2 Se1'
_cell_volume   66.94
_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
  Ta  Ta3  1  0.71  0.0  0.0  1.0
  Pt  Pt0  1  0.27  0.86  0.44  1.0
  Pt  Pt1  1  0.27  0.14  0.44  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_TaPt2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   115.27
_cell_angle_beta   91.81
_cell_angle_gamma   91.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPt2Se
_chemical_formula_sum   'Ta1 Pt2 Se1'
_cell_volume   66.94
_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
  Ta  Ta0  1  0.0  0.71  0.0  1.0
  Pt  Pt1  1  0.44  0.27  0.14  1.0
  Pt  Pt2  1  0.44  0.27  0.86  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Ta Pt Pt Se
Ta Pt Pt Se 0 3 + o o 1 2 o + o 2 3 o o o 