data_ZnNiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.66
_cell_angle_alpha   101.16
_cell_angle_beta   101.16
_cell_angle_gamma   36.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnNiSe2
_chemical_formula_sum   'Zn1 Ni1 Se2'
_cell_volume   96.78
_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  0.97  0.0  0.62  1.0
  Ni  Ni0  1  0.55  0.0  0.39  1.0
  Se  Se1  1  0.55  0.0  0.73  1.0
  Se  Se2  1  0.76  0.0  0.1  1.0

data_ZnNiSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   5.42
_cell_length_c   5.66
_cell_angle_alpha   101.16
_cell_angle_beta   90.0
_cell_angle_gamma   108.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnNiSe2
_chemical_formula_sum   'Zn1 Ni1 Se2'
_cell_volume   96.78
_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  0.03  0.38  1.0
  Ni  Ni1  1  0.0  0.45  0.61  1.0
  Se  Se2  1  0.0  0.24  0.9  1.0
  Se  Se3  1  0.0  0.45  0.27  1.0

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