data_LiNi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   38.2
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi2Se
_chemical_formula_sum   'Li1 Ni2 Se1'
_cell_volume   52.57
_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
  Li  Li0  1  0.0  0.0  0.71  1.0
  Ni  Ni1  1  0.95  0.0  0.79  1.0
  Ni  Ni2  1  0.0  0.0  0.03  1.0
  Se  Se3  1  0.95  0.0  0.21  1.0

data_LiNi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   3.91
_cell_length_c   4.66
_cell_angle_alpha   90.0
_cell_angle_beta   109.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi2Se
_chemical_formula_sum   'Li1 Ni2 Se1'
_cell_volume   52.57
_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
  Li  Li0  1  0.29  0.0  0.29  1.0
  Ni  Ni1  1  0.21  0.95  0.21  1.0
  Ni  Ni2  1  0.97  0.0  0.97  1.0
  Se  Se3  1  0.79  0.95  0.79  1.0

Li Ni Ni Se
Li Ni Ni Se 0 1 - o o 2 3 - o o 