data_SmFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   55.7
_cell_angle_beta   55.7
_cell_angle_gamma   55.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmFeO3
_chemical_formula_sum   'Sm2 Fe2 O6'
_cell_volume   128.38
_cell_formula_units_Z   2
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
  Sm  Sm8  1  0.0  0.0  0.94  1.0
  Sm  Sm9  1  0.0  0.0  0.88  1.0
  Fe  Fe0  1  0.0  0.0  0.15  1.0
  Fe  Fe1  1  0.0  0.0  0.67  1.0
  O  O2  1  0.38  0.67  0.09  1.0
  O  O3  1  0.86  0.62  0.09  1.0
  O  O4  1  0.76  0.7  0.09  1.0
  O  O5  1  0.24  0.3  0.72  1.0
  O  O6  1  0.14  0.38  0.72  1.0
  O  O7  1  0.62  0.33  0.72  1.0

data_SmFeO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.86
_cell_angle_alpha   62.15
_cell_angle_beta   62.15
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   SmFeO3
_chemical_formula_sum   'Sm2 Fe2 O6'
_cell_volume   128.38
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Sm  Sm0  2  0.0  0.03  0.47  1.0
  Fe  Fe1  2  0.0  0.24  0.26  1.0
  O  O2  2  0.3  0.81  0.15  1.0
  O  O3  2  0.33  0.81  0.74  1.0
  O  O4  2  0.38  0.81  0.17  1.0

Sm Sm Fe Fe O O O O O O
Sm Sm Fe Fe O O O O O O 0 1 o o o 0 2 o o + 0 4 o - + 0 9 - o o 1 3 o o o 1 4 o - + 1 9 - o o 2 4 o - o 3 9 - o o 4 6 o o o 5 6 o o o 7 8 o o o 7 9 o o o 