data_LaNbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82
_cell_length_b   3.82
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNbSe2
_chemical_formula_sum   'La1 Nb1 Se2'
_cell_volume   92.56
_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  0.68  0.0  0.47  1.0
  Nb  Nb1  1  0.0  0.0  0.04  1.0
  Se  Se2  1  0.68  0.0  0.42  1.0
  Se  Se3  1  0.0  0.0  0.6  1.0

data_LaNbSe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.82
_cell_length_b   3.82
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LaNbSe2
_chemical_formula_sum   'La1 Nb1 Se2'
_cell_volume   92.57
_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
  La  La0  1  0.68  0.0  0.47  1.0
  Nb  Nb1  1  0.0  0.0  0.04  1.0
  Se  Se2  1  0.0  0.0  0.6  1.0
  Se  Se3  1  0.68  0.0  0.42  1.0

La Nb Se Se