data_TbAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93
_cell_length_b   6.93
_cell_length_c   3.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbAlNi
_chemical_formula_sum   'Tb3 Al3 Ni3'
_cell_volume   164.03
_cell_formula_units_Z   3
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
  Tb  Tb6  1  0.03  0.0  0.0  1.0
  Tb  Tb7  1  0.45  0.51  0.0  1.0
  Tb  Tb8  1  0.98  0.49  0.0  1.0
  Al  Al0  1  0.61  0.0  0.97  1.0
  Al  Al1  1  0.19  0.4  0.97  1.0
  Al  Al2  1  0.66  0.61  0.97  1.0
  Ni  Ni3  1  0.47  0.0  0.97  1.0
  Ni  Ni4  1  0.0  0.0  0.97  1.0
  Ni  Ni5  1  0.0  0.0  0.0  1.0

data_TbAlNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   6.93
_cell_length_c   6.93
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbAlNi
_chemical_formula_sum   'Tb3 Al3 Ni3'
_cell_volume   164.03
_cell_formula_units_Z   3
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
  Tb  Tb0  1  0.0  0.03  0.0  1.0
  Tb  Tb1  1  0.0  0.45  0.51  1.0
  Tb  Tb2  1  0.0  0.98  0.49  1.0
  Al  Al3  1  0.97  0.19  0.4  1.0
  Al  Al4  1  0.97  0.61  0.0  1.0
  Al  Al5  1  0.97  0.66  0.61  1.0
  Ni  Ni6  1  0.0  0.0  0.0  1.0
  Ni  Ni7  1  0.97  0.0  0.0  1.0
  Ni  Ni8  1  0.97  0.47  0.0  1.0

Tb Tb Tb Al Al Al Ni Ni Ni
Tb Tb Tb Al Al Al Ni Ni Ni 0 7 o o - 0 8 o o o 1 5 o o - 1 4 o o - 2 4 + o - 3 6 o o o 7 8 o o + 