data_LaSi2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   132.64
_cell_angle_beta   123.82
_cell_angle_gamma   76.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSi2Ni
_chemical_formula_sum   'La1 Si2 Ni1'
_cell_volume   75.6
_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  0.02  0.0  0.91  1.0
  Si  Si2  1  0.02  0.0  0.06  1.0
  Si  Si3  1  0.0  0.0  0.79  1.0
  Ni  Ni1  1  0.0  0.0  0.1  1.0

data_LaSi2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   4.74
_cell_length_c   5.03
_cell_angle_alpha   118.09
_cell_angle_beta   113.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSi2Ni
_chemical_formula_sum   'La1 Si2 Ni1'
_cell_volume   75.6
_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  0.91  0.89  1.0
  Si  Si1  1  0.0  0.06  0.04  1.0
  Si  Si2  1  0.0  0.79  0.79  1.0
  Ni  Ni3  1  0.0  0.1  0.1  1.0

La Si Si Ni
La Si Si Ni 0 2 o o o 1 3 o o o 