data_LaNiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   138.73
_cell_angle_beta   138.73
_cell_angle_gamma   59.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNiSe2
_chemical_formula_sum   'La1 Ni1 Se2'
_cell_volume   85.49
_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
  La  La0  1  0.0  0.06  0.53  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.06  0.0  0.53  1.0
  Se  Se3  1  0.0  0.0  0.06  1.0

data_LaNiSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   5.83
_cell_angle_alpha   110.64
_cell_angle_beta   110.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNiSe2
_chemical_formula_sum   'La1 Ni1 Se2'
_cell_volume   85.49
_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
  La  La0  1  0.53  0.06  0.53  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.47  0.0  0.53  1.0
  Se  Se3  1  0.94  0.0  0.94  1.0

La Ni Se Se