data_[Hf2Zr2C2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  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 [P-3m1]
_cell_length_a [3.4042]
_cell_length_b [3.4042]
_cell_length_c [12.1589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [HfZrCS]
_chemical_formula_sum '[Hf2 Zr2 C2 S2]'
_cell_volume [122.0290]
_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
[
  Hf  Hf0  2  0.3333  0.6667  0.9008  1
  Zr  Zr1  2  0.3333  0.6667  0.6014  1
  C  C2  1  0.0000  0.0000  0.0000  1
  C  C3  1  0.0000  0.0000  0.5000  1
  S  S4  2  0.3333  0.6667  0.2454  1
]