data_LaTaNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   126.37
_cell_angle_beta   114.11
_cell_angle_gamma   89.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTaNi2
_chemical_formula_sum   'La1 Ta1 Ni2'
_cell_volume   75.4
_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  0.0  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.38  1.0
  Ni  Ni1  1  0.15  0.0  0.99  1.0
  Ni  Ni2  1  0.0  0.59  0.38  1.0

data_LaTaNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.3
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   65.89
_cell_angle_beta   63.19
_cell_angle_gamma   63.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTaNi2
_chemical_formula_sum   'La1 Ta1 Ni2'
_cell_volume   75.4
_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  0.0  0.0  1.0
  Ta  Ta1  1  0.0  0.0  0.38  1.0
  Ni  Ni2  1  0.0  0.85  0.99  1.0
  Ni  Ni3  1  0.59  0.0  0.79  1.0

La Ta Ni Ni
La Ta Ni Ni 0 2 o o - 0 1 o o o 0 3 o - - 0 3 o o o 1 3 o - o 2 3 o - o 