data_ThAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07
_cell_length_b   7.07
_cell_length_c   4.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThAlNi
_chemical_formula_sum   'Th3 Al3 Ni3'
_cell_volume   176.16
_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
  Th  Th0  1  0.5  0.59  0.0  1.0
  Th  Th1  1  0.07  0.0  0.0  1.0
  Th  Th2  1  0.96  0.53  0.0  1.0
  Al  Al3  1  0.72  0.72  0.04  1.0
  Al  Al4  1  0.62  0.0  0.04  1.0
  Al  Al5  1  0.19  0.4  0.04  1.0
  Ni  Ni6  1  0.53  0.04  0.04  1.0
  Ni  Ni7  1  0.0  0.08  0.04  1.0
  Ni  Ni8  1  0.0  0.0  0.0  1.0

data_ThAlNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.07
_cell_length_b   7.07
_cell_length_c   7.07
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThAlNi
_chemical_formula_sum   'Th3 Al3 Ni3'
_cell_volume   176.16
_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
  Th  Th0  1  0.0  0.07  0.0  1.0
  Th  Th1  1  0.0  0.96  0.53  1.0
  Th  Th2  1  0.0  0.5  0.59  1.0
  Al  Al3  1  0.04  0.19  0.4  1.0
  Al  Al4  1  0.04  0.62  0.0  1.0
  Al  Al5  1  0.04  0.72  0.72  1.0
  Ni  Ni6  1  0.0  0.0  0.0  1.0
  Ni  Ni7  1  0.04  0.0  0.08  1.0
  Ni  Ni8  1  0.04  0.53  0.04  1.0

Th Th Th Al Al Al Ni Ni Ni