data_LaZr2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.2
_cell_length_b   6.2
_cell_length_c   6.2
_cell_angle_alpha   149.23
_cell_angle_beta   130.69
_cell_angle_gamma   59.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Ni
_chemical_formula_sum   'La1 Zr2 Ni1'
_cell_volume   91.63
_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  0.39  1.0
  Zr  Zr2  1  0.64  0.0  0.21  1.0
  Zr  Zr3  1  0.0  0.59  0.18  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0

data_LaZr2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.17
_cell_length_c   6.2
_cell_angle_alpha   114.66
_cell_angle_beta   105.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Ni
_chemical_formula_sum   'La1 Zr2 Ni1'
_cell_volume   91.63
_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  0.39  0.39  1.0
  Zr  Zr1  1  0.0  0.21  0.56  1.0
  Zr  Zr2  1  0.41  0.59  0.59  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

La Zr Zr Ni