data_Li2CaPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.88
_cell_length_b   9.88
_cell_length_c   9.88
_cell_angle_alpha   18.76
_cell_angle_beta   18.76
_cell_angle_gamma   18.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaPt
_chemical_formula_sum   'Li2 Ca1 Pt1'
_cell_volume   87.19
_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
  Li  Li1  1  0.0  0.0  0.46  1.0
  Li  Li2  1  0.0  0.0  0.65  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.0  0.0  0.56  1.0

data_Li2CaPt
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.58
_cell_length_b   3.22
_cell_length_c   9.88
_cell_angle_alpha   90.0
_cell_angle_beta   100.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2CaPt
_chemical_formula_sum   'Li4 Ca2 Pt2'
_cell_volume   174.37
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Li  Li0  2  -0.0  0.0  0.54  1.0
  Li  Li1  2  0.0  0.0  0.35  1.0
  Ca  Ca2  2  0.0  0.0  0.0  1.0
  Pt  Pt3  2  0.0  0.0  0.44  1.0

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