data_Zr3Sc
_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   149.04
_cell_angle_beta   64.57
_cell_angle_gamma   124.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Sc
_chemical_formula_sum   'Zr3 Sc1'
_cell_volume   93.87
_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  0.62  0.57  0.94  1.0
  Zr  Zr2  1  0.0  0.14  0.0  1.0
  Zr  Zr3  1  0.0  0.57  0.75  1.0
  Sc  Sc0  1  0.0  0.0  0.62  1.0

data_Zr3Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   5.63
_cell_length_c   6.08
_cell_angle_alpha   117.56
_cell_angle_beta   105.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Sc
_chemical_formula_sum   'Zr3 Sc1'
_cell_volume   93.87
_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  0.14  0.14  0.14  1.0
  Zr  Zr1  1  0.57  0.82  0.82  1.0
  Zr  Zr2  1  0.95  0.63  0.01  1.0
  Sc  Sc3  1  -0.0  0.38  0.38  1.0

Zr Zr Zr Sc