data_LiLaNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.67
_cell_angle_alpha   109.19
_cell_angle_beta   109.19
_cell_angle_gamma   47.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLaNi2
_chemical_formula_sum   'Li1 La1 Ni2'
_cell_volume   68.5
_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
  Li  Li1  1  0.91  0.0  0.64  1.0
  La  La0  1  0.31  0.0  0.1  1.0
  Ni  Ni2  1  0.06  0.0  0.18  1.0
  Ni  Ni3  1  0.88  0.0  0.61  1.0

data_LiLaNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   4.62
_cell_length_c   4.67
_cell_angle_alpha   109.19
_cell_angle_beta   90.0
_cell_angle_gamma   113.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLaNi2
_chemical_formula_sum   'Li1 La1 Ni2'
_cell_volume   68.5
_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
  Li  Li0  1  0.0  0.09  0.36  1.0
  La  La1  1  0.0  0.69  0.9  1.0
  Ni  Ni2  1  0.0  0.12  0.39  1.0
  Ni  Ni3  1  0.0  0.94  0.82  1.0

Li La Ni Ni
Li La Ni Ni 0 3 o o o 1 2 o o o 