data_Ca2ScIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.51
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScIn
_chemical_formula_sum   'Ca2 Sc1 In1'
_cell_volume   122.08
_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
  Ca  Ca0  1  0.76  0.76  0.69  1.0
  Ca  Ca1  1  0.76  0.76  0.2  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  In  In2  1  0.0  0.0  0.95  1.0

data_Ca2ScIn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2ScIn
_chemical_formula_sum   'Ca4 Sc2 In2'
_cell_volume   244.15
_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
  Ca  Ca0  2  0.26  0.5  0.2  1.0
  Ca  Ca1  2  0.26  0.5  0.69  1.0
  Sc  Sc2  2  0.0  0.0  0.0  1.0
  In  In3  2  0.0  0.0  0.95  1.0

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