data_Sc2AsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AsSe
_chemical_formula_sum   'Sc2 As1 Se1'
_cell_volume   78.61
_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  0.69  0.69  0.64  1.0
  Sc  Sc2  1  0.69  0.69  0.2  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.42  1.0

data_Sc2AsSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2AsSe
_chemical_formula_sum   'Sc4 As2 Se2'
_cell_volume   157.23
_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  0.19  0.5  0.2  1.0
  Sc  Sc1  2  0.19  0.5  0.64  1.0
  As  As2  2  0.0  0.0  0.0  1.0
  Se  Se3  2  0.0  0.0  0.42  1.0

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