data_LiNiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   4.13
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiSe2
_chemical_formula_sum   'Li1 Ni1 Se2'
_cell_volume   63.57
_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  0.0  1.0
  Ni  Ni1  1  0.49  0.06  0.43  1.0
  Se  Se2  1  0.0  0.0  0.56  1.0
  Se  Se3  1  0.49  0.06  0.89  1.0

data_LiNiSe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.13
_cell_length_b   2.99
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiNiSe2
_chemical_formula_sum   'Li1 Ni1 Se2'
_cell_volume   63.57
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  1.0
  Ni  Ni1  1  0.06  0.5  0.43  1.0
  Se  Se2  1  0.0  0.0  0.56  1.0
  Se  Se3  1  0.06  0.5  0.89  1.0

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