data_ZrSc2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   135.25
_cell_angle_beta   135.25
_cell_angle_gamma   65.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2Sb
_chemical_formula_sum   'Zr1 Sc2 Sb1'
_cell_volume   90.1
_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  Zr3  1  0.0  0.0  0.8  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.17  0.0  0.4  1.0
  Sb  Sb0  1  0.0  0.17  0.4  1.0

data_ZrSc2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   5.69
_cell_angle_alpha   112.37
_cell_angle_beta   112.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2Sb
_chemical_formula_sum   'Zr1 Sc2 Sb1'
_cell_volume   90.1
_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  0.2  0.0  0.2  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.6  0.0  0.77  1.0
  Sb  Sb3  1  0.77  0.17  0.77  1.0

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