data_[Hf12As4C2]
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 [P2_1/c]
_cell_length_a [5.8095]
_cell_length_b [6.6891]
_cell_length_c [10.2557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0453]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hf6As2C]
_chemical_formula_sum '[Hf12 As4 C2]'
_cell_volume [334.0700]
_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  4  0.1141  0.6780  0.9557  1
  Hf  Hf1  4  0.3069  0.1924  0.9532  1
  Hf  Hf2  4  0.3860  0.5207  0.7506  1
  As  As3  4  0.1752  0.6162  0.2479  1
  C  C4  2  0.5000  0.0000  0.5000  1
]