data_BaScIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.48
_cell_length_b   10.48
_cell_length_c   10.48
_cell_angle_alpha   20.55
_cell_angle_beta   20.55
_cell_angle_gamma   20.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScIn2
_chemical_formula_sum   'Ba1 Sc1 In2'
_cell_volume   124.07
_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  0.38  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  In  In1  1  0.0  0.0  0.74  1.0
  In  In2  1  0.0  0.0  0.03  1.0

data_BaScIn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.47
_cell_length_b   3.74
_cell_length_c   10.48
_cell_angle_alpha   90.0
_cell_angle_beta   101.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaScIn2
_chemical_formula_sum   'Ba2 Sc2 In4'
_cell_volume   248.15
_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  0.62  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  In  In2  2  0.0  0.0  0.26  1.0
  In  In3  2  0.0  0.0  0.97  1.0

Ba Sc In In
Ba Sc In In 0 0 o + - 0 0 + - o 0 0 + o - 0 3 o o o 0 1 o o o 0 2 o o o 1 3 o o o 1 2 o o - 2 3 o o + 