data_[Ca16Ge2Bi4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ge  2.0100  1.2500  0.7700
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.6506]
_cell_length_b [5.1492]
_cell_length_c [7.2187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0603]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8GeBi2]
_chemical_formula_sum '[Ca16 Ge2 Bi4]'
_cell_volume [747.7340]
_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
[
  Ca  Ca0  4  0.0266  0.0000  0.7929  1
  Ca  Ca1  4  0.0883  0.5000  0.4390  1
  Ca  Ca2  4  0.1484  0.5000  0.9937  1
  Ca  Ca3  4  0.2194  0.0000  0.3200  1
  Ge  Ge4  2  0.0000  0.5000  0.0000  1
  Bi  Bi5  4  0.1849  0.0000  0.7517  1
]