data_LiCa2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   4.49
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   91.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Mo
_chemical_formula_sum   'Li1 Ca2 Mo1'
_cell_volume   100.82
_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  Li2  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.47  0.25  0.21  1.0
  Ca  Ca1  1  0.49  0.25  0.92  1.0
  Mo  Mo3  1  0.91  0.0  0.57  1.0

data_LiCa2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.49
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   91.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Mo
_chemical_formula_sum   'Li1 Ca2 Mo1'
_cell_volume   100.82
_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  Li0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.47  0.25  0.21  1.0
  Ca  Ca2  1  0.49  0.25  0.92  1.0
  Mo  Mo3  1  0.91  0.0  0.57  1.0

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