data_ZrPt2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   4.41
_cell_angle_alpha   101.69
_cell_angle_beta   101.69
_cell_angle_gamma   39.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPt2Se
_chemical_formula_sum   'Zr1 Pt2 Se1'
_cell_volume   75.66
_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
  Zr  Zr3  1  0.73  0.0  0.35  1.0
  Pt  Pt0  1  0.56  0.0  0.04  1.0
  Pt  Pt1  1  0.15  0.0  0.59  1.0
  Se  Se2  1  1.0  0.0  0.77  1.0

data_ZrPt2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   4.41
_cell_length_c   5.25
_cell_angle_alpha   101.69
_cell_angle_beta   109.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPt2Se
_chemical_formula_sum   'Zr1 Pt2 Se1'
_cell_volume   75.66
_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
  Zr  Zr0  1  0.0  0.35  0.73  1.0
  Pt  Pt1  1  0.0  0.04  0.56  1.0
  Pt  Pt2  1  0.0  0.59  0.15  1.0
  Se  Se3  1  0.0  0.77  1.0  1.0

Zr Pt Pt Se
Zr Pt Pt Se 0 1 o o o 2 3 - o o 