data_LiMg2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   9.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Mo
_chemical_formula_sum   'Li1 Mg2 Mo1'
_cell_volume   73.2
_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
  Mg  Mg1  1  0.79  0.0  0.49  1.0
  Mg  Mg2  1  0.79  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.75  1.0

data_LiMg2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   9.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Mo
_chemical_formula_sum   'Li1 Mg2 Mo1'
_cell_volume   73.2
_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
  Mg  Mg1  1  0.79  0.0  0.0  1.0
  Mg  Mg2  1  0.79  0.0  0.49  1.0
  Mo  Mo3  1  0.0  0.0  0.75  1.0

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