data_LiCuMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   2.55
_cell_angle_alpha   95.58
_cell_angle_beta   95.58
_cell_angle_gamma   120.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuMo2
_chemical_formula_sum   'Li1 Cu1 Mo2'
_cell_volume   57.09
_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  0.55  0.0  0.0  1.0
  Mo  Mo2  1  0.03  0.23  0.25  1.0
  Mo  Mo3  1  0.03  0.77  0.25  1.0

data_LiCuMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.55
_cell_length_b   5.11
_cell_length_c   5.14
_cell_angle_alpha   60.24
_cell_angle_beta   84.42
_cell_angle_gamma   78.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuMo2
_chemical_formula_sum   'Li1 Cu1 Mo2'
_cell_volume   57.09
_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  0.0  0.55  1.0
  Mo  Mo2  1  0.75  0.23  0.79  1.0
  Mo  Mo3  1  0.75  0.77  0.26  1.0

Li Cu Mo Mo