data_BaHfSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   3.23
_cell_angle_alpha   90.8
_cell_angle_beta   90.8
_cell_angle_gamma   91.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfSn2
_chemical_formula_sum   'Ba1 Hf1 Sn2'
_cell_volume   113.78
_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  0.0  1.0
  Hf  Hf1  1  0.13  0.0  0.0  1.0
  Sn  Sn2  1  0.03  0.87  0.62  1.0
  Sn  Sn3  1  0.03  0.13  0.62  1.0

data_BaHfSn2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.23
_cell_length_b   5.94
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaHfSn2
_chemical_formula_sum   'Ba1 Hf1 Sn2'
_cell_volume   113.85
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.0  0.13  1.0
  Sn  Sn2  2  0.62  0.13  0.03  1.0

Ba Hf Sn Sn
Ba Hf Sn Sn 0 1 o o o 0 2 o - - 0 3 o o - 1 2 o - - 1 3 o o - 2 3 o + o 