data_YSiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89
_cell_length_b   4.16
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSiNi
_chemical_formula_sum   'Y4 Si4 Ni4'
_cell_volume   206.05
_cell_formula_units_Z   4
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  Y8  1  0.84  0.04  0.04  1.0
  Y  Y9  1  0.5  0.12  0.45  1.0
  Y  Y10  1  0.06  0.12  0.14  1.0
  Y  Y11  1  0.39  0.04  0.73  1.0
  Si  Si4  1  0.12  0.04  0.96  1.0
  Si  Si5  1  0.32  0.12  0.55  1.0
  Si  Si6  1  0.77  0.12  0.23  1.0
  Si  Si7  1  0.57  0.04  0.63  1.0
  Ni  Ni0  1  0.28  0.04  0.59  1.0
  Ni  Ni1  1  0.16  0.12  0.18  1.0
  Ni  Ni2  1  0.61  0.12  0.6  1.0
  Ni  Ni3  1  0.73  0.04  0.01  1.0

data_YSiNi
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.16
_cell_length_b   6.89
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   YSiNi
_chemical_formula_sum   'Y4 Si4 Ni4'
_cell_volume   206.05
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.46  0.89  0.45  1.0
  Y  Y1  2  0.46  0.44  0.14  1.0
  Si  Si2  2  0.46  0.18  0.37  1.0
  Si  Si3  2  0.46  0.62  0.04  1.0
  Ni  Ni4  2  0.46  0.34  0.99  1.0
  Ni  Ni5  2  0.46  0.78  0.41  1.0

Y Y Y Y Si Si Si Si Ni Ni Ni Ni
Y Y Y Y Si Si Si Si Ni Ni Ni Ni 0 11 o o o 0 6 o o o 1 5 o o o 1 7 o o o 1 10 o o o 2 9 o o o 2 4 o o - 3 8 o o o 3 5 o o o 3 7 o o o 4 9 o o + 5 8 o o o 6 11 o o o 7 10 o o o 