data_[Ta20Ge4B8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ge  2.0100  1.2500  0.7700
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.2829]
_cell_length_b [6.2829]
_cell_length_c [11.6741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ta5GeB2]
_chemical_formula_sum '[Ta20 Ge4 B8]'
_cell_volume [460.8333]
_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
[
  Ta  Ta0  16  0.1652  0.3348  0.1368  1.0
  Ta  Ta1  4  0.0000  0.0000  0.0000  1.0
  Ge  Ge2  4  0.0000  0.0000  0.2500  1.0
  B  B3  8  0.1212  0.3788  0.5000  1.0
]