data_ScInSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.0
_cell_length_b   8.0
_cell_length_c   8.0
_cell_angle_alpha   28.49
_cell_angle_beta   28.49
_cell_angle_gamma   28.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScInSe2
_chemical_formula_sum   'Sc1 In1 Se2'
_cell_volume   103.05
_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  Sc1  1  0.0  0.0  0.0  1.0
  In  In0  1  0.0  0.0  0.51  1.0
  Se  Se2  1  0.0  0.0  0.88  1.0
  Se  Se3  1  0.0  0.0  0.14  1.0

data_ScInSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.82
_cell_length_b   3.94
_cell_length_c   8.0
_cell_angle_alpha   90.0
_cell_angle_beta   106.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScInSe2
_chemical_formula_sum   'Sc2 In2 Se4'
_cell_volume   206.09
_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  0.49  1.0
  Se  Se2  2  -0.0  0.0  0.86  1.0
  Se  Se3  2  -0.0  0.0  0.12  1.0

Sc In Se Se