data_Zr3Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   99.58
_cell_angle_beta   99.58
_cell_angle_gamma   33.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Sc
_chemical_formula_sum   'Zr3 Sc1'
_cell_volume   92.89
_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
  Zr  Zr1  1  0.73  0.0  0.37  1.0
  Zr  Zr2  1  0.83  0.0  0.73  1.0
  Zr  Zr3  1  0.93  0.0  0.1  1.0
  Sc  Sc0  1  0.0  0.0  0.0  1.0

data_Zr3Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   99.58
_cell_angle_beta   90.0
_cell_angle_gamma   106.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Sc
_chemical_formula_sum   'Zr3 Sc1'
_cell_volume   92.89
_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
  Zr  Zr0  1  0.0  0.07  0.9  1.0
  Zr  Zr1  1  0.0  0.17  0.27  1.0
  Zr  Zr2  1  0.0  0.27  0.63  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0

Zr Zr Zr Sc