data_Zr2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.07
_cell_length_b   10.07
_cell_length_c   10.07
_cell_angle_alpha   157.99
_cell_angle_beta   157.99
_cell_angle_gamma   31.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Sc
_chemical_formula_sum   'Zr4 Sc2'
_cell_volume   143.49
_cell_formula_units_Z   2
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
  Zr  Zr2  1  0.92  0.0  0.43  1.0
  Zr  Zr3  1  0.92  0.0  0.27  1.0
  Zr  Zr4  1  0.0  0.0  0.28  1.0
  Zr  Zr5  1  0.0  0.0  0.12  1.0
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.92  0.85  1.0

data_Zr2Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   3.85
_cell_length_c   10.07
_cell_angle_alpha   101.0
_cell_angle_beta   101.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Sc
_chemical_formula_sum   'Zr4 Sc2'
_cell_volume   143.49
_cell_formula_units_Z   2
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
  Zr  Zr0  1  0.12  0.12  0.12  1.0
  Zr  Zr1  1  0.27  0.35  0.35  1.0
  Zr  Zr2  1  0.28  0.28  0.28  1.0
  Zr  Zr3  1  0.43  0.51  0.51  1.0
  Sc  Sc4  1  0.0  0.0  0.0  1.0
  Sc  Sc5  1  0.93  0.85  0.93  1.0

Zr Zr Zr Zr Sc Sc