data_Li2CaMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   4.63
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaMo
_chemical_formula_sum   'Li2 Ca1 Mo1'
_cell_volume   78.56
_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  0.39  0.31  0.84  1.0
  Li  Li2  1  0.39  0.31  0.26  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.05  1.0

data_Li2CaMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   4.63
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaMo
_chemical_formula_sum   'Li2 Ca1 Mo1'
_cell_volume   78.56
_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  0.39  0.31  0.26  1.0
  Li  Li1  1  0.39  0.31  0.84  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.05  1.0

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