data_LiFeMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.74
_cell_angle_alpha   98.15
_cell_angle_beta   98.15
_cell_angle_gamma   33.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeMo2
_chemical_formula_sum   'Li1 Fe1 Mo2'
_cell_volume   54.32
_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  0.46  0.0  0.16  1.0
  Fe  Fe0  1  0.02  0.0  0.35  1.0
  Mo  Mo2  1  0.02  0.0  0.12  1.0
  Mo  Mo3  1  0.54  0.0  0.39  1.0

data_LiFeMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.66
_cell_length_b   4.56
_cell_length_c   4.74
_cell_angle_alpha   98.15
_cell_angle_beta   90.0
_cell_angle_gamma   106.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeMo2
_chemical_formula_sum   'Li1 Fe1 Mo2'
_cell_volume   54.32
_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  0.54  0.84  1.0
  Fe  Fe1  1  0.0  0.98  0.65  1.0
  Mo  Mo2  1  0.0  0.46  0.61  1.0
  Mo  Mo3  1  0.0  0.98  0.88  1.0

Li Fe Mo Mo
Li Fe Mo Mo 0 3 o o o 1 2 o o o 