data_[Zr16Mn8S12N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Mn  1.5500  1.4000  0.6483
  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 [9.9755]
_cell_length_b [5.7968]
_cell_length_c [12.3761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0109]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr4Mn2(SN)3]
_chemical_formula_sum '[Zr16 Mn8 S12 N12]'
_cell_volume [687.9034]
_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  0.1175  0.0965  0.6007  1
  Zr  Zr1  8  0.2221  0.0782  0.8993  1
  Mn  Mn2  8  0.0494  0.4179  0.4091  1
  S  S3  8  0.1599  0.5744  0.2524  1
  S  S4  4  0.0000  0.0929  0.2500  1
  N  N5  8  0.0856  0.2428  0.0001  1
  N  N6  4  0.2500  0.2500  0.5000  1
]