data_Ni2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.69
_cell_length_b   12.69
_cell_length_c   12.69
_cell_angle_alpha   163.89
_cell_angle_beta   163.89
_cell_angle_gamma   22.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2Se
_chemical_formula_sum   'Ni8 Se4'
_cell_volume   157.25
_cell_formula_units_Z   4
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
  Ni  Ni0  1  0.0  0.78  0.19  1.0
  Ni  Ni1  1  0.0  0.78  0.24  1.0
  Ni  Ni2  1  0.0  0.0  0.85  1.0
  Ni  Ni3  1  0.0  0.0  0.02  1.0
  Ni  Ni4  1  0.78  0.0  0.32  1.0
  Ni  Ni5  1  0.78  0.0  0.11  1.0
  Ni  Ni6  1  0.0  0.0  0.54  1.0
  Ni  Ni7  1  0.0  0.0  0.33  1.0
  Se  Se8  1  0.0  0.78  0.47  1.0
  Se  Se9  1  0.0  0.78  0.97  1.0
  Se  Se10  1  0.0  0.0  0.12  1.0
  Se  Se11  1  0.0  0.0  0.75  1.0

data_Ni2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   12.69
_cell_angle_alpha   98.05
_cell_angle_beta   98.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2Se
_chemical_formula_sum   'Ni8 Se4'
_cell_volume   157.25
_cell_formula_units_Z   4
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
  Ni  Ni0  1  0.15  0.0  0.15  1.0
  Ni  Ni1  1  0.46  0.0  0.46  1.0
  Ni  Ni2  1  0.54  0.78  0.54  1.0
  Ni  Ni3  1  0.58  0.78  0.58  1.0
  Ni  Ni4  1  0.67  0.0  0.67  1.0
  Ni  Ni5  1  0.68  0.0  0.46  1.0
  Ni  Ni6  1  0.89  0.0  0.66  1.0
  Ni  Ni7  1  0.98  0.0  0.98  1.0
  Se  Se8  1  0.25  0.0  0.25  1.0
  Se  Se9  1  0.31  0.78  0.31  1.0
  Se  Se10  1  0.81  0.78  0.81  1.0
  Se  Se11  1  0.88  0.0  0.88  1.0

Ni Ni Ni Ni Ni Ni Ni Ni Se Se Se Se