data_LiCaPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   142.1
_cell_angle_beta   142.1
_cell_angle_gamma   54.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaPt
_chemical_formula_sum   'Li1 Ca1 Pt1'
_cell_volume   59.86
_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  0.85  1.0
  Ca  Ca0  1  0.0  0.0  0.13  1.0
  Pt  Pt2  1  0.0  0.0  0.65  1.0

data_LiCaPt
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   117.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiCaPt
_chemical_formula_sum   'Li2 Ca2 Pt2'
_cell_volume   119.72
_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  0.35  0.5  0.85  1.0
  Ca  Ca1  2  0.13  0.0  0.13  1.0
  Pt  Pt2  2  0.15  0.5  0.65  1.0

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