data_BaIn2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83
_cell_length_b   6.83
_cell_length_c   6.83
_cell_angle_alpha   38.91
_cell_angle_beta   38.91
_cell_angle_gamma   38.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIn2Fe
_chemical_formula_sum   'Ba1 In2 Fe1'
_cell_volume   113.1
_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
  Ba  Ba0  1  0.0  0.0  0.46  1.0
  In  In2  1  0.0  0.0  0.58  1.0
  In  In3  1  0.0  0.0  0.34  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0

data_BaIn2Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.88
_cell_length_b   4.55
_cell_length_c   6.83
_cell_angle_alpha   90.0
_cell_angle_beta   112.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaIn2Fe
_chemical_formula_sum   'Ba2 In4 Fe2'
_cell_volume   226.2
_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
  Ba  Ba0  2  0.0  0.0  0.54  1.0
  In  In1  2  0.0  0.0  0.42  1.0
  In  In2  2  0.0  0.0  0.66  1.0
  Fe  Fe3  2  0.0  0.0  0.0  1.0

Ba In In Fe
Ba In In Fe 0 2 o o o 0 1 o o o 2 3 o o o 