data_Zr2ScCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   3.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ScCl
_chemical_formula_sum   'Zr2 Sc1 Cl1'
_cell_volume   86.33
_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  Zr2  1  0.54  0.82  0.61  1.0
  Zr  Zr3  1  0.54  0.18  0.61  1.0
  Sc  Sc1  1  0.08  0.0  0.0  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Zr2ScCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   109.39
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ScCl
_chemical_formula_sum   'Zr2 Sc1 Cl1'
_cell_volume   86.33
_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  0.61  0.54  0.18  1.0
  Zr  Zr1  1  0.61  0.54  0.82  1.0
  Sc  Sc2  1  0.0  0.08  0.0  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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