data_[Ca8Ga8Ge4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8275]
_cell_length_b [4.5217]
_cell_length_c [10.7187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4914]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Ga2Ge]
_chemical_formula_sum '[Ca8 Ga8 Ge4]'
_cell_volume [469.6680]
_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
[
  Ca  Ca0  4  0.0031  0.5000  0.6770  1
  Ca  Ca1  4  0.1843  0.5000  0.1075  1
  Ga  Ga2  4  0.0274  0.0000  0.8919  1
  Ga  Ga3  4  0.1453  0.0000  0.5501  1
  Ge  Ge4  4  0.2107  0.0000  0.3354  1
]