data_[Sc4N2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [21.5064]
_cell_length_b [3.2516]
_cell_length_c [12.8715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Sc2NCl3]
_chemical_formula_sum '[Sc4 N2 Cl6]'
_cell_volume [900.0963]
_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
[
  Sc  Sc0  4  0.0634  0.0000  0.0489  1
  N  N1  2  0.0000  0.0000  0.5143  1
  Cl  Cl2  4  0.1513  0.0000  0.5532  1
  Cl  Cl3  2  0.0000  0.0000  0.2155  1
]