data_La2ZrNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   8.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ZrNi
_chemical_formula_sum   'La2 Zr1 Ni1'
_cell_volume   104.83
_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  0.0  0.54  1.0
  La  La1  1  0.72  0.72  0.8  1.0
  Zr  Zr3  1  0.72  0.72  0.06  1.0
  Ni  Ni2  1  0.0  0.0  0.82  1.0

data_La2ZrNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   8.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La2ZrNi
_chemical_formula_sum   'La4 Zr2 Ni2'
_cell_volume   209.65
_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  0.0  0.0  0.54  1.0
  La  La1  2  0.22  0.5  0.8  1.0
  Zr  Zr2  2  0.22  0.5  0.06  1.0
  Ni  Ni3  2  0.0  0.0  0.82  1.0

La La Zr Ni
La La Zr Ni 0 1 - - o 0 3 o o o 1 3 + + o 1 2 o o + 2 3 + + - 