data_ScBi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   5.02
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   109.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBi2Se
_chemical_formula_sum   'Sc1 Bi2 Se1'
_cell_volume   108.94
_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  0.34  0.0  0.91  1.0
  Bi  Bi0  1  0.31  0.0  0.34  1.0
  Bi  Bi1  1  0.35  0.51  0.54  1.0
  Se  Se3  1  0.25  0.51  0.76  1.0

data_ScBi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.0
_cell_length_b   5.02
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   109.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBi2Se
_chemical_formula_sum   'Sc1 Bi2 Se1'
_cell_volume   108.94
_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  0.34  0.0  0.91  1.0
  Bi  Bi1  1  0.31  0.0  0.34  1.0
  Bi  Bi2  1  0.35  0.51  0.54  1.0
  Se  Se3  1  0.25  0.51  0.76  1.0

Sc Bi Bi Se
Sc Bi Bi Se 0 3 o - o 0 3 o o o 0 1 o o + 1 2 o - o 1 2 o o o 2 3 o o o 