data_[Zr4Sc2Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.4488]
_cell_length_b [3.3476]
_cell_length_c [18.8300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2ScCl6]
_chemical_formula_sum '[Zr4 Sc2 Cl12]'
_cell_volume [1225.9740]
_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  4  0.1508  0.0000  0.5141  1
  Sc  Sc1  2  0.0000  0.5000  0.5000  1
  Cl  Cl2  4  0.0843  0.5000  0.6017  1
  Cl  Cl3  4  0.1038  0.5000  0.4177  1
  Cl  Cl4  4  0.2425  0.5000  0.5777  1
]