data_Li2CaMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.69
_cell_angle_alpha   94.22
_cell_angle_beta   94.22
_cell_angle_gamma   30.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaMo
_chemical_formula_sum   'Li2 Ca1 Mo1'
_cell_volume   80.72
_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
  Li  Li1  1  0.68  0.0  0.7  1.0
  Li  Li2  1  0.19  0.0  0.97  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.93  0.0  0.84  1.0

data_Li2CaMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   5.33
_cell_length_c   5.69
_cell_angle_alpha   94.22
_cell_angle_beta   90.0
_cell_angle_gamma   105.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaMo
_chemical_formula_sum   'Li2 Ca1 Mo1'
_cell_volume   80.72
_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
  Li  Li0  1  0.0  0.32  0.3  1.0
  Li  Li1  1  0.0  0.81  0.03  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.07  0.16  1.0

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