data_[Zr8C2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.3096]
_cell_length_b [3.3912]
_cell_length_c [6.1375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6573]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr4CS]
_chemical_formula_sum '[Zr8 C2 S2]'
_cell_volume [228.9725]
_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  0.1207  0.0000  0.7552  1.0
  Zr  Zr1  4  0.1323  0.5000  0.3188  1.0
  C  C2  2  0.0000  0.5000  0.5000  1.0
  S  S3  2  0.0000  0.0000  0.0000  1.0
]