data_Y2ScNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   139.46
_cell_angle_beta   139.46
_cell_angle_gamma   58.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2ScNi
_chemical_formula_sum   'Y2 Sc1 Ni1'
_cell_volume   94.01
_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  Y2  1  0.11  0.0  0.65  1.0
  Y  Y3  1  0.0  0.0  0.3  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ni  Ni0  1  0.0  0.11  0.65  1.0

data_Y2ScNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   6.08
_cell_angle_alpha   110.27
_cell_angle_beta   110.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2ScNi
_chemical_formula_sum   'Y2 Sc1 Ni1'
_cell_volume   94.01
_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  0.3  0.3  0.3  1.0
  Y  Y1  1  0.65  0.54  0.54  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.54  0.65  0.54  1.0

Y Y Sc Ni
Y Y Sc Ni 0 3 o o o 0 1 o o o 1 3 o o o 1 2 o o o 