data_Y2ZrSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   132.53
_cell_angle_beta   131.26
_cell_angle_gamma   70.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2ZrSc
_chemical_formula_sum   'Y2 Zr1 Sc1'
_cell_volume   109.8
_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  0.0  0.42  0.79  1.0
  Y  Y2  1  0.0  0.0  0.4  1.0
  Zr  Zr3  1  0.0  0.42  0.06  1.0
  Sc  Sc0  1  0.0  0.0  0.15  1.0

data_Y2ZrSc
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.73
_cell_length_b   4.84
_cell_length_c   5.87
_cell_angle_alpha   114.37
_cell_angle_beta   113.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2ZrSc
_chemical_formula_sum   'Y2 Zr1 Sc1'
_cell_volume   109.8
_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  0.4  0.4  1.0
  Y  Y1  1  0.58  0.36  0.36  1.0
  Zr  Zr2  1  0.58  0.64  0.64  1.0
  Sc  Sc3  1  0.0  0.15  0.15  1.0

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