data_LaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77
_cell_length_b   6.77
_cell_length_c   6.77
_cell_angle_alpha   147.57
_cell_angle_beta   69.53
_cell_angle_gamma   120.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFe
_chemical_formula_sum   'La3 Fe3'
_cell_volume   141.42
_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  0.89  0.81  0.12  1.0
  La  La4  1  0.0  0.0  0.16  1.0
  La  La5  1  0.89  0.19  0.12  1.0
  Fe  Fe0  1  0.0  0.0  0.77  1.0
  Fe  Fe1  1  0.0  0.68  0.51  1.0
  Fe  Fe2  1  0.0  0.44  0.51  1.0

data_LaFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   6.73
_cell_length_c   6.77
_cell_angle_alpha   119.81
_cell_angle_beta   106.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFe
_chemical_formula_sum   'La3 Fe3'
_cell_volume   141.42
_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  0.84  0.84  1.0
  La  La1  1  0.3  0.07  0.18  1.0
  La  La2  1  0.92  0.68  0.79  1.0
  Fe  Fe3  1  0.0  0.23  0.23  1.0
  Fe  Fe4  1  0.44  0.93  0.93  1.0
  Fe  Fe5  1  0.68  0.17  0.17  1.0

La La La Fe Fe Fe
La La La Fe Fe Fe 0 1 + + o 1 5 o o o 2 4 + o o 2 3 + o - 2 5 + o o 3 4 o - o 4 5 o o o 