data_CaAl2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   121.58
_cell_angle_beta   121.58
_cell_angle_gamma   87.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2Pt
_chemical_formula_sum   'Ca1 Al2 Pt1'
_cell_volume   73.72
_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  Ca2  1  0.0  0.0  0.43  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.32  0.0  0.72  1.0
  Pt  Pt3  1  0.0  0.32  0.72  1.0

data_CaAl2Pt
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.75
_cell_angle_alpha   119.21
_cell_angle_beta   119.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2Pt
_chemical_formula_sum   'Ca1 Al2 Pt1'
_cell_volume   73.72
_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  0.43  0.43  0.43  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.72  0.4  0.4  1.0
  Pt  Pt3  1  0.4  0.72  0.4  1.0

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