data_[Zr10C2S10]
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 [11.4583]
_cell_length_b [5.1166]
_cell_length_c [7.3149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6256]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr5CS5]
_chemical_formula_sum '[Zr10 C2 S10]'
_cell_volume [406.3908]
_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  0.1430  0.0000  0.2925  1.0
  Zr  Zr1  4  0.1533  0.0000  0.8598  1.0
  Zr  Zr2  2  0.0000  0.5000  0.0000  1.0
  C  C3  2  0.0000  0.0000  0.0000  1.0
  S  S4  4  0.1599  0.5000  0.8127  1.0
  S  S5  4  0.1742  0.5000  0.3362  1.0
  S  S6  2  0.0000  0.0000  0.5000  1.0
]