data_ScIn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.77
_cell_length_b   8.77
_cell_length_c   8.77
_cell_angle_alpha   24.11
_cell_angle_beta   24.11
_cell_angle_gamma   24.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIn2Se
_chemical_formula_sum   'Sc1 In2 Se1'
_cell_volume   98.95
_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  Sc2  1  0.0  0.0  0.0  1.0
  In  In0  1  0.0  0.0  0.2  1.0
  In  In1  1  0.0  0.0  0.34  1.0
  Se  Se3  1  0.0  0.0  0.77  1.0

data_ScIn2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.35
_cell_length_b   3.66
_cell_length_c   8.77
_cell_angle_alpha   90.0
_cell_angle_beta   103.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScIn2Se
_chemical_formula_sum   'Sc2 In4 Se2'
_cell_volume   197.89
_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
  Sc  Sc0  2  0.0  0.0  0.0  1.0
  In  In1  2  -0.0  0.0  0.66  1.0
  In  In2  2  -0.0  0.0  0.8  1.0
  Se  Se3  2  -0.0  0.0  0.23  1.0

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