data_La2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84
_cell_length_b   7.84
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   152.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Ni
_chemical_formula_sum   'La4 Ni2'
_cell_volume   166.35
_cell_formula_units_Z   2
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  0.88  0.19  0.35  1.0
  La  La1  1  0.88  0.81  0.45  1.0
  La  La2  1  0.88  0.33  0.35  1.0
  La  La3  1  0.88  0.67  0.45  1.0
  Ni  Ni4  1  0.88  0.75  0.35  1.0
  Ni  Ni5  1  0.88  0.25  0.45  1.0

data_La2Ni
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.76
_cell_length_b   5.8
_cell_length_c   7.84
_cell_angle_alpha   90.0
_cell_angle_beta   103.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   La2Ni
_chemical_formula_sum   'La4 Ni2'
_cell_volume   166.35
_cell_formula_units_Z   2
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  2  0.19  0.55  0.19  1.0
  La  La1  2  0.33  0.55  0.33  1.0
  Ni  Ni2  2  0.25  0.45  0.25  1.0

La La La La Ni Ni
La La La La Ni Ni 0 5 o o o 1 4 o o o 2 5 o o o 3 4 o o o 