data_Zr2SnPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   8.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2SnPt
_chemical_formula_sum   'Zr2 Sn1 Pt1'
_cell_volume   82.15
_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  Zr2  1  0.2  0.0  0.27  1.0
  Zr  Zr3  1  0.2  0.0  0.98  1.0
  Sn  Sn1  1  0.0  0.0  0.0  1.0
  Pt  Pt0  1  0.0  0.0  0.13  1.0

data_Zr2SnPt
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   8.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Zr2SnPt
_chemical_formula_sum   'Zr2 Sn1 Pt1'
_cell_volume   82.19
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.2  0.0  0.27  1.0
  Zr  Zr1  1  0.2  0.0  0.98  1.0
  Sn  Sn2  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.0  0.0  0.13  1.0

Zr Zr Sn Pt
Zr Zr Sn Pt 0 3 o o o 1 2 o o + 2 3 o o o 