data_LaFe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   101.55
_cell_angle_beta   101.55
_cell_angle_gamma   126.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFe4
_chemical_formula_sum   'La1 Fe4'
_cell_volume   78.69
_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
  La  La4  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.11  0.35  0.0  1.0
  Fe  Fe1  1  0.32  0.92  0.14  1.0
  Fe  Fe2  1  0.92  0.68  0.14  1.0
  Fe  Fe3  1  0.71  0.11  0.0  1.0

data_LaFe4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   78.45
_cell_angle_beta   63.42
_cell_angle_gamma   63.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFe4
_chemical_formula_sum   'La1 Fe4'
_cell_volume   78.69
_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
  La  La0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.11  0.6  0.0  1.0
  Fe  Fe2  1  0.35  0.76  0.0  1.0
  Fe  Fe3  1  0.68  0.24  0.86  1.0
  Fe  Fe4  1  0.92  0.4  0.86  1.0

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