data_ZnNi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   142.09
_cell_angle_beta   135.14
_cell_angle_gamma   60.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnNi2Se
_chemical_formula_sum   'Zn1 Ni2 Se1'
_cell_volume   54.66
_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  0.0  0.0  0.4  1.0
  Ni  Ni0  1  0.63  0.0  0.19  1.0
  Ni  Ni1  1  0.0  0.0  0.35  1.0
  Se  Se2  1  0.63  0.0  0.12  1.0

data_ZnNi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   3.84
_cell_length_c   5.03
_cell_angle_alpha   112.43
_cell_angle_beta   108.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnNi2Se
_chemical_formula_sum   'Zn1 Ni2 Se1'
_cell_volume   54.66
_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  0.4  0.4  1.0
  Ni  Ni1  1  0.0  0.19  0.56  1.0
  Ni  Ni2  1  0.0  0.35  0.35  1.0
  Se  Se3  1  0.0  0.12  0.48  1.0

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