data_[Hf4Al2C1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Al  1.6100  1.2500  0.6750
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.1075]
_cell_length_b [3.0889]
_cell_length_c [6.9794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1215]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Hf4Al2C]
_chemical_formula_sum '[Hf4 Al2 C1]'
_cell_volume [128.2323]
_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  1  0.0712  0.5000  0.8881  1
  Hf  Hf1  1  0.2231  0.0000  0.5396  1
  Hf  Hf2  1  0.7275  0.0000  0.5644  1
  Hf  Hf3  1  0.8907  0.5000  0.2357  1
  Al  Al4  1  0.3978  0.5000  0.2396  1
  Al  Al5  1  0.5406  0.5000  0.8657  1
  C  C6  1  0.1488  0.0000  0.1669  1
]