data_Zn2SiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   141.28
_cell_angle_beta   141.28
_cell_angle_gamma   55.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2SiSe
_chemical_formula_sum   'Zn2 Si1 Se1'
_cell_volume   68.56
_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  0.0  0.48  1.0
  Zn  Zn3  1  0.0  0.0  0.96  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Se  Se0  1  0.0  0.86  0.48  1.0

data_Zn2SiSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   3.72
_cell_length_c   5.61
_cell_angle_alpha   109.36
_cell_angle_beta   109.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2SiSe
_chemical_formula_sum   'Zn2 Si1 Se1'
_cell_volume   68.56
_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  0.04  0.0  0.04  1.0
  Zn  Zn1  1  0.52  0.0  0.38  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.38  0.86  0.38  1.0

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