data_[Ba4Ca4Ge8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2255]
_cell_length_b [4.2253]
_cell_length_c [12.2237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaCaGe2]
_chemical_formula_sum '[Ba4 Ca4 Ge8]'
_cell_volume [476.4885]
_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  0.1180  0.2500  0.1282  1
  Ca  Ca1  4  0.0060  0.2500  0.6201  1
  Ge  Ge2  4  0.1814  0.2500  0.8237  1
  Ge  Ge3  4  0.2251  0.2500  0.4294  1
]