data_ScCd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   3.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCd2Se
_chemical_formula_sum   'Sc1 Cd2 Se1'
_cell_volume   92.15
_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
  Cd  Cd0  1  0.37  0.79  0.9  1.0
  Cd  Cd1  1  0.37  0.21  0.9  1.0
  Se  Se3  1  0.73  0.0  0.0  1.0

data_ScCd2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   116.62
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCd2Se
_chemical_formula_sum   'Sc1 Cd2 Se1'
_cell_volume   92.15
_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  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.9  0.37  0.21  1.0
  Cd  Cd2  1  0.9  0.37  0.79  1.0
  Se  Se3  1  0.0  0.73  0.0  1.0

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