data_Ba2ScIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   6.47
_cell_angle_alpha   131.76
_cell_angle_beta   131.76
_cell_angle_gamma   70.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScIn
_chemical_formula_sum   'Ba2 Sc1 In1'
_cell_volume   147.36
_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  0.64  0.64  1.0
  Ba  Ba1  1  0.64  0.0  0.64  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  In  In2  1  0.0  0.0  0.28  1.0

data_Ba2ScIn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.47
_cell_length_b   7.47
_cell_length_c   6.47
_cell_angle_alpha   90.0
_cell_angle_beta   125.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2ScIn
_chemical_formula_sum   'Ba4 Sc2 In2'
_cell_volume   294.72
_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  4  0.18  0.18  0.0  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  In  In2  2  0.22  0.5  0.72  1.0

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