data_LiCuMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.83
_cell_angle_alpha   98.95
_cell_angle_beta   98.95
_cell_angle_gamma   29.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuMo2
_chemical_formula_sum   'Li1 Cu1 Mo2'
_cell_volume   59.12
_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  0.0  1.0
  Cu  Cu0  1  0.43  0.0  0.39  1.0
  Mo  Mo2  1  0.73  0.0  0.55  1.0
  Mo  Mo3  1  0.13  0.0  0.22  1.0

data_LiCuMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.57
_cell_length_b   4.83
_cell_length_c   4.99
_cell_angle_alpha   98.95
_cell_angle_beta   104.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuMo2
_chemical_formula_sum   'Li1 Cu1 Mo2'
_cell_volume   59.12
_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
  Cu  Cu1  1  0.0  0.39  0.43  1.0
  Mo  Mo2  1  0.0  0.22  0.13  1.0
  Mo  Mo3  1  0.0  0.55  0.73  1.0

Li Cu Mo Mo