data_[Sc10N2Cl16]
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 [C2/m]
_cell_length_a [18.3821]
_cell_length_b [3.5193]
_cell_length_c [12.1715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.2305]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc5NCl8]
_chemical_formula_sum '[Sc10 N2 Cl16]'
_cell_volume [601.1389]
_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  0.0062  0.5000  0.3841  1.0
  Sc  Sc1  4  0.1539  0.0000  0.6606  1.0
  Sc  Sc2  2  0.0000  0.0000  0.0000  1.0
  N  N3  2  0.0000  0.0000  0.5000  1.0
  Cl  Cl4  4  0.0156  0.0000  0.2259  1.0
  Cl  Cl5  4  0.1297  0.5000  0.1146  1.0
  Cl  Cl6  4  0.1746  0.5000  0.8302  1.0
  Cl  Cl7  4  0.1898  0.5000  0.5504  1.0
]