data_Zn2NiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   3.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2NiSe
_chemical_formula_sum   'Zn2 Ni1 Se1'
_cell_volume   61.5
_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  0.25  0.21  0.71  1.0
  Zn  Zn3  1  0.25  0.79  0.71  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.51  0.0  0.0  1.0

data_Zn2NiSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   4.37
_cell_length_c   4.37
_cell_angle_alpha   110.02
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2NiSe
_chemical_formula_sum   'Zn2 Ni1 Se1'
_cell_volume   61.5
_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  0.71  0.25  0.21  1.0
  Zn  Zn1  1  0.71  0.25  0.79  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.51  0.0  1.0

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