data_CaSnPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   4.68
_cell_angle_alpha   105.66
_cell_angle_beta   105.66
_cell_angle_gamma   40.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSnPt2
_chemical_formula_sum   'Ca1 Sn1 Pt2'
_cell_volume   80.57
_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
  Ca  Ca0  1  0.45  0.0  0.5  1.0
  Sn  Sn3  1  0.19  0.0  0.94  1.0
  Pt  Pt1  1  0.07  0.0  0.01  1.0
  Pt  Pt2  1  0.04  0.0  0.27  1.0

data_CaSnPt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   4.68
_cell_length_c   5.25
_cell_angle_alpha   105.66
_cell_angle_beta   110.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSnPt2
_chemical_formula_sum   'Ca1 Sn1 Pt2'
_cell_volume   80.57
_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
  Ca  Ca0  1  0.0  0.5  0.45  1.0
  Sn  Sn1  1  0.0  0.94  0.19  1.0
  Pt  Pt2  1  0.0  0.01  0.07  1.0
  Pt  Pt3  1  0.0  0.27  0.04  1.0

Ca Sn Pt Pt
Ca Sn Pt Pt 0 3 o o o 0 2 o o o 0 1 o o - 1 2 o o + 2 3 o o o 