data_[Hf4B1C1S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  B  2.0400  0.8500  0.4100
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.9654]
_cell_length_b [3.4514]
_cell_length_c [6.3552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2663]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Hf4BCS2]
_chemical_formula_sum '[Hf4 B1 C1 S2]'
_cell_volume [124.2535]
_cell_formula_units_Z [1]
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  0.2300  0.5000  0.1991  1.0
  Hf  Hf1  2  0.2632  0.0000  0.7968  1.0
  B  B2  1  0.5000  0.5000  0.0000  1.0
  C  C3  1  0.0000  0.0000  0.0000  1.0
  S  S4  1  0.0000  0.5000  0.5000  1.0
  S  S5  1  0.5000  0.0000  0.5000  1.0
]