data_ZnSn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   4.43
_cell_angle_alpha   105.97
_cell_angle_beta   105.97
_cell_angle_gamma   36.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnSn2Se
_chemical_formula_sum   'Zn1 Sn2 Se1'
_cell_volume   99.61
_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
  Zn  Zn3  1  0.48  0.0  0.9  1.0
  Sn  Sn1  1  0.73  0.0  0.05  1.0
  Sn  Sn2  1  0.72  0.0  0.44  1.0
  Se  Se0  1  0.77  0.0  0.22  1.0

data_ZnSn2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   4.43
_cell_length_c   6.3
_cell_angle_alpha   105.97
_cell_angle_beta   108.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnSn2Se
_chemical_formula_sum   'Zn1 Sn2 Se1'
_cell_volume   99.61
_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
  Zn  Zn0  1  0.0  0.9  0.48  1.0
  Sn  Sn1  1  0.0  0.05  0.73  1.0
  Sn  Sn2  1  0.0  0.44  0.72  1.0
  Se  Se3  1  0.0  0.22  0.77  1.0

Zn Sn Sn Se
Zn Sn Sn Se 0 1 o o + 1 3 o o o 2 3 o o o 