data_LiFeMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   135.11
_cell_angle_beta   135.11
_cell_angle_gamma   65.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeMo2
_chemical_formula_sum   'Li1 Fe1 Mo2'
_cell_volume   53.66
_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
  Fe  Fe0  1  0.0  0.83  0.01  1.0
  Mo  Mo2  1  0.83  0.0  0.01  1.0
  Mo  Mo3  1  0.0  0.0  0.02  1.0

data_LiFeMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   4.78
_cell_angle_alpha   112.45
_cell_angle_beta   112.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeMo2
_chemical_formula_sum   'Li1 Fe1 Mo2'
_cell_volume   53.66
_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
  Fe  Fe1  1  0.81  0.83  0.81  1.0
  Mo  Mo2  1  0.98  0.0  0.98  1.0
  Mo  Mo3  1  0.99  0.0  0.81  1.0

Li Fe Mo Mo