data_Sc2CdSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CdSe
_chemical_formula_sum   'Sc2 Cd1 Se1'
_cell_volume   84.98
_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  0.18  0.0  0.08  1.0
  Sc  Sc2  1  0.18  0.0  0.73  1.0
  Cd  Cd0  1  0.0  0.0  0.91  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Sc2CdSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CdSe
_chemical_formula_sum   'Sc2 Cd1 Se1'
_cell_volume   84.98
_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  0.18  0.0  0.08  1.0
  Sc  Sc1  1  0.18  0.0  0.73  1.0
  Cd  Cd2  1  0.0  0.0  0.91  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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