data_BaSc2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   122.43
_cell_angle_beta   122.43
_cell_angle_gamma   85.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2In
_chemical_formula_sum   'Ba1 Sc2 In1'
_cell_volume   108.5
_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  0.97  1.0
  Sc  Sc2  1  0.61  0.0  0.99  1.0
  Sc  Sc3  1  0.0  0.61  0.99  1.0
  In  In1  1  0.0  0.0  0.0  1.0

data_BaSc2In
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.39
_cell_length_b   7.39
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   132.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaSc2In
_chemical_formula_sum   'Ba2 Sc4 In2'
_cell_volume   217.0
_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  0.97  1.0
  Sc  Sc1  4  0.19  0.19  0.37  1.0
  In  In2  2  0.0  0.0  0.0  1.0

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