data_LaFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   5.59
_cell_angle_alpha   109.7
_cell_angle_beta   109.7
_cell_angle_gamma   53.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFe3
_chemical_formula_sum   'La1 Fe3'
_cell_volume   70.0
_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  La3  1  0.59  0.0  0.59  1.0
  Fe  Fe0  1  0.91  0.0  0.47  1.0
  Fe  Fe1  1  0.28  0.0  0.7  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0

data_LaFe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   4.09
_cell_length_c   5.59
_cell_angle_alpha   109.7
_cell_angle_beta   90.0
_cell_angle_gamma   116.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFe3
_chemical_formula_sum   'La1 Fe3'
_cell_volume   70.0
_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  0.41  0.41  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.09  0.53  1.0
  Fe  Fe3  1  0.0  0.72  0.3  1.0

La Fe Fe Fe