data_ScAs2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.13
_cell_length_b   9.13
_cell_length_c   9.13
_cell_angle_alpha   20.44
_cell_angle_beta   20.44
_cell_angle_gamma   20.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAs2Se
_chemical_formula_sum   'Sc1 As2 Se1'
_cell_volume   81.24
_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
  As  As0  1  0.0  0.0  0.98  1.0
  As  As1  1  0.0  0.0  0.83  1.0
  Se  Se3  1  0.0  0.0  0.4  1.0

data_ScAs2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.61
_cell_length_b   3.24
_cell_length_c   9.13
_cell_angle_alpha   90.0
_cell_angle_beta   101.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScAs2Se
_chemical_formula_sum   'Sc2 As4 Se2'
_cell_volume   162.48
_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
  As  As1  2  0.0  0.0  0.02  1.0
  As  As2  2  0.0  0.0  0.17  1.0
  Se  Se3  2  0.0  0.0  0.6  1.0

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