data_LiTaNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.63
_cell_length_b   2.63
_cell_length_c   8.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTaNi2
_chemical_formula_sum   'Li1 Ta1 Ni2'
_cell_volume   54.91
_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  0.72  1.0
  Ta  Ta3  1  0.7  0.0  0.27  1.0
  Ni  Ni1  1  0.7  0.0  0.93  1.0
  Ni  Ni2  1  0.0  0.0  0.25  1.0

data_LiTaNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.63
_cell_length_b   2.63
_cell_length_c   8.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTaNi2
_chemical_formula_sum   'Li1 Ta1 Ni2'
_cell_volume   54.91
_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  0.72  1.0
  Ta  Ta1  1  0.7  0.0  0.27  1.0
  Ni  Ni2  1  0.0  0.0  0.25  1.0
  Ni  Ni3  1  0.7  0.0  0.93  1.0

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