data_LaZr2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.21
_cell_length_b   9.21
_cell_length_c   9.21
_cell_angle_alpha   22.01
_cell_angle_beta   22.01
_cell_angle_gamma   22.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Ni
_chemical_formula_sum   'La1 Zr2 Ni1'
_cell_volume   96.31
_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  0.48  1.0
  Zr  Zr2  1  0.0  0.0  0.59  1.0
  Zr  Zr3  1  0.0  0.0  0.37  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0

data_LaZr2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.09
_cell_length_b   3.52
_cell_length_c   9.21
_cell_angle_alpha   90.0
_cell_angle_beta   102.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaZr2Ni
_chemical_formula_sum   'La2 Zr4 Ni2'
_cell_volume   192.62
_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  0.52  1.0
  Zr  Zr1  2  -0.0  0.0  0.63  1.0
  Zr  Zr2  2  0.0  0.0  0.41  1.0
  Ni  Ni3  2  0.0  0.0  0.0  1.0

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