data_ScIn2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   133.95
_cell_angle_beta   133.95
_cell_angle_gamma   67.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIn2Sb
_chemical_formula_sum   'Sc1 In2 Sb1'
_cell_volume   96.83
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  In  In0  1  0.25  0.0  0.39  1.0
  In  In1  1  0.0  0.0  0.79  1.0
  Sb  Sb2  1  0.0  0.25  0.39  1.0

data_ScIn2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   5.75
_cell_angle_alpha   113.02
_cell_angle_beta   113.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIn2Sb
_chemical_formula_sum   'Sc1 In2 Sb1'
_cell_volume   96.83
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  In  In1  1  0.39  0.15  0.15  1.0
  In  In2  1  0.79  0.79  0.79  1.0
  Sb  Sb3  1  0.15  0.39  0.15  1.0

Sc In In Sb
Sc In In Sb 0 2 o o - 0 1 o o o 0 3 o o o 1 3 o o o 