data_Zn2SiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   3.89
_cell_length_c   6.58
_cell_angle_alpha   90.0
_cell_angle_beta   91.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2SiSe
_chemical_formula_sum   'Zn2 Si1 Se1'
_cell_volume   72.34
_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  Zn2  1  0.86  0.95  0.47  1.0
  Zn  Zn3  1  0.38  0.0  0.46  1.0
  Si  Si1  1  0.31  0.0  0.4  1.0
  Se  Se0  1  0.28  0.95  0.11  1.0

data_Zn2SiSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   3.89
_cell_length_c   6.58
_cell_angle_alpha   90.0
_cell_angle_beta   91.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2SiSe
_chemical_formula_sum   'Zn2 Si1 Se1'
_cell_volume   72.34
_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  0.38  0.0  0.46  1.0
  Zn  Zn1  1  0.86  0.95  0.47  1.0
  Si  Si2  1  0.31  0.0  0.4  1.0
  Se  Se3  1  0.28  0.95  0.11  1.0

Zn Zn Si Se
Zn Zn Si Se 0 2 o + o 0 2 + + o 0 1 o + o 0 1 + + o 1 2 o o o 2 3 o - o 