data_[Zr8Cr16S12N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7028]
_cell_length_b [5.5379]
_cell_length_c [11.7893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1015]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr2Cr4(SN)3]
_chemical_formula_sum '[Zr8 Cr16 S12 N12]'
_cell_volume [608.6222]
_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
[
  Zr  Zr0  8  0.0546  0.4125  0.9006  1
  Cr  Cr1  8  0.1157  0.0734  0.1033  1
  Cr  Cr2  8  0.2125  0.0922  0.3966  1
  S  S3  8  0.1786  0.4055  0.2488  1
  S  S4  4  0.0000  0.0565  0.7500  1
  N  N5  8  0.0882  0.2351  0.5000  1
  N  N6  4  0.2500  0.2500  0.0000  1
]