data_[Lu8N4Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  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 [17.2674]
_cell_length_b [3.7153]
_cell_length_c [11.0260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3905]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Lu2NCl3]
_chemical_formula_sum '[Lu8 N4 Cl12]'
_cell_volume [576.6489]
_cell_formula_units_Z [4]
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
[
  Lu  Lu0  4  0.0775  0.5000  0.9610  1.0
  Lu  Lu1  4  0.1374  0.0000  0.2918  1.0
  N  N2  4  0.0771  0.5000  0.1579  1.0
  Cl  Cl3  4  0.0375  0.0000  0.7548  1.0
  Cl  Cl4  4  0.1717  0.5000  0.5124  1.0
  Cl  Cl5  4  0.2121  0.0000  0.1148  1.0
]