data_[Zr8S10N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.6756]
_cell_length_b [3.5355]
_cell_length_c [7.1627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5734]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr4S5N]
_chemical_formula_sum '[Zr8 S10 N2]'
_cell_volume [387.4436]
_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  0.0009  0.0000  0.7754  1.0
  Zr  Zr1  4  0.1508  0.5000  0.0767  1.0
  S  S2  4  0.1643  0.0000  0.3341  1.0
  S  S3  4  0.1706  0.0000  0.8237  1.0
  S  S4  2  0.0000  0.5000  0.5000  1.0
  N  N5  2  0.0000  0.5000  0.0000  1.0
]