data_LaNiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.51
_cell_length_c   3.68
_cell_angle_alpha   76.06
_cell_angle_beta   66.22
_cell_angle_gamma   37.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNiSe
_chemical_formula_sum   'La1 Ni1 Se1'
_cell_volume   65.78
_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  0.21  0.95  0.03  1.0
  Ni  Ni1  1  0.21  0.95  0.12  1.0
  Se  Se2  1  0.21  0.95  0.04  1.0

data_LaNiSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.42
_cell_length_b   10.1
_cell_length_c   3.68
_cell_angle_alpha   90.0
_cell_angle_beta   126.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaNiSe
_chemical_formula_sum   'La2 Ni2 Se2'
_cell_volume   131.57
_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
  La  La0  2  0.31  0.5  0.76  1.0
  Ni  Ni1  2  0.23  0.5  0.67  1.0
  Se  Se2  2  0.3  0.5  0.75  1.0

La Ni Se
La Ni Se 0 2 o o o 0 1 o o o 1 2 o o o 