data_La2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19
_cell_length_b   7.19
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Fe
_chemical_formula_sum   'La6 Fe3'
_cell_volume   232.49
_cell_formula_units_Z   3
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  La3  1  0.15  0.0  0.59  1.0
  La  La4  1  0.93  0.86  0.59  1.0
  La  La5  1  0.52  0.37  0.59  1.0
  La  La6  1  0.51  0.0  0.0  1.0
  La  La7  1  0.75  0.9  0.0  1.0
  La  La8  1  0.34  0.33  0.0  1.0
  Fe  Fe0  1  0.0  0.15  0.59  1.0
  Fe  Fe1  1  0.6  0.08  0.59  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0

data_La2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.19
_cell_length_b   7.19
_cell_length_c   7.19
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Fe
_chemical_formula_sum   'La6 Fe3'
_cell_volume   232.49
_cell_formula_units_Z   3
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  La0  1  0.0  0.51  0.0  1.0
  La  La1  1  0.0  0.75  0.9  1.0
  La  La2  1  0.0  0.34  0.33  1.0
  La  La3  1  0.59  0.15  0.0  1.0
  La  La4  1  0.59  0.52  0.37  1.0
  La  La5  1  0.59  0.93  0.86  1.0
  Fe  Fe6  1  0.0  0.0  0.0  1.0
  Fe  Fe7  1  0.59  -0.0  0.15  1.0
  Fe  Fe8  1  0.59  0.6  0.08  1.0

La La La La La La Fe Fe Fe
La La La La La La Fe Fe Fe 0 1 - - o 0 2 o o o 0 6 o o o 1 6 + + o 2 5 o o + 2 7 o o o 3 4 o - o 3 7 o o - 4 8 + + o 5 8 o o o 6 7 - o o 