data_LiNiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   122.08
_cell_angle_beta   122.08
_cell_angle_gamma   86.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiSe2
_chemical_formula_sum   'Li1 Ni1 Se2'
_cell_volume   63.5
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.0  0.3  1.0
  Se  Se2  1  0.0  0.19  0.65  1.0
  Se  Se3  1  0.19  0.0  0.65  1.0

data_LiNiSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.2
_cell_length_b   6.2
_cell_length_c   4.53
_cell_angle_alpha   90.0
_cell_angle_beta   133.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiNiSe2
_chemical_formula_sum   'Li2 Ni2 Se4'
_cell_volume   127.0
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ni  Ni1  2  0.2  0.5  0.7  1.0
  Se  Se2  4  0.45  0.1  0.54  1.0

Li Ni Se Se