data_[Ca10Ga4Ge10]
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 [15.2100]
_cell_length_b [4.3833]
_cell_length_c [11.2251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.6479]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca5Ga2Ge5]
_chemical_formula_sum '[Ca10 Ga4 Ge10]'
_cell_volume [576.2368]
_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  0.1026  0.5000  0.9237  1
  Ca  Ca1  4  0.1990  0.5000  0.3309  1
  Ca  Ca2  2  0.0000  0.5000  0.5000  1
  Ga  Ga3  4  0.1406  0.0000  0.7620  1
  Ge  Ge4  4  0.0579  0.0000  0.3296  1
  Ge  Ge5  4  0.2464  0.0000  0.1831  1
  Ge  Ge6  2  0.0000  0.0000  0.0000  1
]