data_Y3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   6.01
_cell_angle_alpha   116.37
_cell_angle_beta   116.37
_cell_angle_gamma   116.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Ni
_chemical_formula_sum   'Y3 Ni1'
_cell_volume   104.48
_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
  Y  Y1  1  0.45  0.53  0.16  1.0
  Y  Y2  1  0.55  0.53  0.16  1.0
  Y  Y3  1  0.0  0.95  0.16  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0

data_Y3Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   6.01
_cell_length_c   6.01
_cell_angle_alpha   116.37
_cell_angle_beta   101.12
_cell_angle_gamma   101.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Ni
_chemical_formula_sum   'Y3 Ni1'
_cell_volume   104.48
_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
  Y  Y0  1  0.16  0.61  0.63  1.0
  Y  Y1  1  0.16  0.71  0.63  1.0
  Y  Y2  1  0.16  0.16  0.21  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

Y Y Y Ni
Y Y Y Ni 0 1 o o o 2 3 o + o 