data_[Hf12As4C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  As  2.1800  1.1500  0.6600
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.5097]
_cell_length_b [16.2743]
_cell_length_c [6.3551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Hf3AsC]
_chemical_formula_sum '[Hf12 As4 C4]'
_cell_volume [362.9892]
_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
[
  Hf  Hf0  4  0.0000  0.0879  0.1268  1
  Hf  Hf1  4  0.0000  0.2471  0.8342  1
  Hf  Hf2  4  0.0000  0.4203  0.2371  1
  As  As3  4  0.0000  0.1476  0.4977  1
  C  C4  4  0.0000  0.3331  0.5102  1
]