data_YZr2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   3.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZr2Sc
_chemical_formula_sum   'Y1 Zr2 Sc1'
_cell_volume   100.95
_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  0.26  0.0  0.0  1.0
  Zr  Zr2  1  0.63  0.63  0.63  1.0
  Zr  Zr3  1  0.63  0.37  0.63  1.0
  Sc  Sc0  1  0.0  0.0  0.0  1.0

data_YZr2Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   111.02
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZr2Sc
_chemical_formula_sum   'Y1 Zr2 Sc1'
_cell_volume   100.95
_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  0.0  0.26  0.0  1.0
  Zr  Zr1  1  0.63  0.63  0.37  1.0
  Zr  Zr2  1  0.63  0.63  0.63  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0

Y Zr Zr Sc
Y Zr Zr Sc 0 3 o o o 1 2 o o o 