data_[Hf4Ge2B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ge  2.0100  1.2500  0.7700
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.1122]
_cell_length_b [12.6702]
_cell_length_c [3.4703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Hf2GeB2]
_chemical_formula_sum '[Hf4 Ge2 B4]'
_cell_volume [136.8416]
_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  0.0000  0.3591  0.5000  1
  Ge  Ge1  2  0.0000  0.0000  0.0000  1
  B  B2  4  0.0000  0.2231  0.0000  1
]