data_[Ba4Ge32As40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ge  2.0100  1.2500  0.7700
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [14.8373]
_cell_length_b [10.8932]
_cell_length_c [11.7213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba(Ge4As5)2]
_chemical_formula_sum '[Ba4 Ge32 As40]'
_cell_volume [1894.4588]
_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
[
  Ba  Ba0  4  0.0000  0.0000  0.0000  1
  Ge  Ge1  16  0.1273  0.0611  0.5883  1
  Ge  Ge2  8  0.0000  0.2292  0.3036  1
  Ge  Ge3  8  0.2500  0.1985  0.2500  1
  As  As4  16  0.1160  0.4324  0.7382  1
  As  As5  16  0.2250  0.3287  0.4255  1
  As  As6  8  0.0000  0.2062  0.5900  1
]