data_LaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.54
_cell_length_b   7.54
_cell_length_c   7.54
_cell_angle_alpha   30.41
_cell_angle_beta   30.41
_cell_angle_gamma   30.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFe
_chemical_formula_sum   'La2 Fe2'
_cell_volume   97.19
_cell_formula_units_Z   2
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
  La  La2  1  0.0  0.0  0.71  1.0
  La  La3  1  0.0  0.0  0.83  1.0
  Fe  Fe0  1  0.0  0.0  0.68  1.0
  Fe  Fe1  1  0.0  0.0  0.87  1.0

data_LaFe
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   6.85
_cell_length_b   3.95
_cell_length_c   7.54
_cell_angle_alpha   90.0
_cell_angle_beta   107.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   LaFe
_chemical_formula_sum   'La4 Fe4'
_cell_volume   194.39
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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
  La  La0  4  -0.0  0.0  0.06  1.0
  Fe  Fe1  4  -0.0  0.0  0.1  1.0

La La Fe Fe