data_LaFe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   137.51
_cell_angle_beta   137.51
_cell_angle_gamma   61.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFe4
_chemical_formula_sum   'La1 Fe4'
_cell_volume   78.14
_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  0.0  0.02  0.39  1.0
  Fe  Fe1  1  0.02  0.0  0.39  1.0
  Fe  Fe2  1  0.0  0.0  0.62  1.0
  Fe  Fe3  1  0.0  0.0  0.95  1.0

data_LaFe4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   120.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaFe4
_chemical_formula_sum   'La2 Fe8'
_cell_volume   156.28
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  '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  2  0.0  0.0  0.0  1.0
  Fe  Fe1  4  0.49  0.49  0.37  1.0
  Fe  Fe2  2  0.0  0.0  0.62  1.0
  Fe  Fe3  2  0.0  0.0  0.95  1.0

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