data_LiTaNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.5
_cell_length_b   8.5
_cell_length_c   8.5
_cell_angle_alpha   18.93
_cell_angle_beta   18.93
_cell_angle_gamma   18.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTaNi2
_chemical_formula_sum   'Li1 Ta1 Ni2'
_cell_volume   56.47
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.52  1.0
  Ni  Ni1  1  0.0  0.0  0.25  1.0
  Ni  Ni2  1  0.0  0.0  0.78  1.0

data_LiTaNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.84
_cell_length_b   2.8
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   100.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiTaNi2
_chemical_formula_sum   'Li2 Ta2 Ni4'
_cell_volume   112.94
_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
  Li  Li0  2  0.0  0.0  0.0  1.0
  Ta  Ta1  2  0.0  0.0  0.48  1.0
  Ni  Ni2  2  0.0  0.0  0.22  1.0
  Ni  Ni3  2  0.0  0.0  0.75  1.0

Li Ta Ni Ni
Li Ta Ni Ni 0 3 o o - 0 2 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o o o 1 3 o o o 