data_LiFe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   144.14
_cell_angle_beta   127.67
_cell_angle_gamma   65.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe2Mo
_chemical_formula_sum   'Li1 Fe2 Mo1'
_cell_volume   45.92
_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  Li2  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.43  0.0  0.99  1.0
  Fe  Fe1  1  0.0  0.05  0.93  1.0
  Mo  Mo3  1  0.0  0.0  0.92  1.0

data_LiFe2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.1
_cell_length_c   4.65
_cell_angle_alpha   116.16
_cell_angle_beta   107.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe2Mo
_chemical_formula_sum   'Li1 Fe2 Mo1'
_cell_volume   45.92
_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  0.07  0.12  0.12  1.0
  Fe  Fe2  1  0.44  0.01  0.44  1.0
  Mo  Mo3  1  0.08  0.08  0.08  1.0

Li Fe Fe Mo