data_YAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   8.5
_cell_length_c   8.5
_cell_angle_alpha   119.25
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAlNi
_chemical_formula_sum   'Y3 Al3 Ni3'
_cell_volume   194.54
_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
  Y  Y6  1  0.0  0.46  0.29  1.0
  Y  Y7  1  0.0  0.54  0.29  1.0
  Y  Y8  1  0.54  0.0  0.02  1.0
  Al  Al0  1  0.0  0.76  0.25  1.0
  Al  Al1  1  0.0  0.24  0.25  1.0
  Al  Al2  1  0.0  0.0  0.65  1.0
  Ni  Ni3  1  0.54  0.42  0.01  1.0
  Ni  Ni4  1  0.54  0.58  0.01  1.0
  Ni  Ni5  1  0.54  0.0  0.59  1.0

data_YAlNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   8.5
_cell_length_c   8.5
_cell_angle_alpha   119.25
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAlNi
_chemical_formula_sum   'Y3 Al3 Ni3'
_cell_volume   194.54
_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
  Y  Y0  1  0.0  0.46  0.29  1.0
  Y  Y1  1  0.0  0.54  0.29  1.0
  Y  Y2  1  0.54  0.0  0.02  1.0
  Al  Al3  1  0.0  0.0  0.65  1.0
  Al  Al4  1  0.0  0.24  0.25  1.0
  Al  Al5  1  0.0  0.76  0.25  1.0
  Ni  Ni6  1  0.54  0.0  0.59  1.0
  Ni  Ni7  1  0.54  0.42  0.01  1.0
  Ni  Ni8  1  0.54  0.58  0.01  1.0

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