data_Cd2SnSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   4.04
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   110.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2SnSe
_chemical_formula_sum   'Cd2 Sn1 Se1'
_cell_volume   105.58
_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
  Cd  Cd0  1  0.41  0.02  0.24  1.0
  Cd  Cd1  1  0.6  0.02  0.98  1.0
  Sn  Sn3  1  0.5  0.0  0.61  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_Cd2SnSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   5.0
_cell_length_c   5.59
_cell_angle_alpha   110.93
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2SnSe
_chemical_formula_sum   'Cd2 Sn1 Se1'
_cell_volume   105.58
_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
  Cd  Cd0  1  0.98  0.4  0.02  1.0
  Cd  Cd1  1  0.98  0.59  0.76  1.0
  Sn  Sn2  1  0.0  0.5  0.39  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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