data_LaZr2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   5.94
_cell_angle_alpha   146.39
_cell_angle_beta   128.08
_cell_angle_gamma   63.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Ni
_chemical_formula_sum   'La1 Zr2 Ni1'
_cell_volume   90.47
_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  0.6  0.36  1.0
  Zr  Zr2  1  0.0  0.6  0.57  1.0
  Zr  Zr3  1  0.0  0.0  0.48  1.0
  Ni  Ni1  1  0.0  0.0  0.77  1.0

data_LaZr2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   5.2
_cell_length_c   5.94
_cell_angle_alpha   115.96
_cell_angle_beta   106.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Ni
_chemical_formula_sum   'La1 Zr2 Ni1'
_cell_volume   90.47
_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  0.64  0.25  0.25  1.0
  Zr  Zr1  1  0.43  0.03  0.03  1.0
  Zr  Zr2  1  0.52  0.52  0.52  1.0
  Ni  Ni3  1  0.23  0.23  0.23  1.0

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