data_[Ca4Ga16Cu8]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.9779]
_cell_length_b [4.2820]
_cell_length_c [6.6512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca(Ga2Cu)2]
_chemical_formula_sum '[Ca4 Ga16 Cu8]'
_cell_volume [483.5409]
_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  0.1389  0.7500  0.5150  1
  Ga  Ga1  4  0.0360  0.2500  0.3277  1
  Ga  Ga2  4  0.0705  0.7500  0.9917  1
  Ga  Ga3  4  0.1849  0.2500  0.8259  1
  Ga  Ga4  4  0.1923  0.2500  0.2217  1
  Cu  Cu5  4  0.0376  0.2500  0.7440  1
  Cu  Cu6  4  0.2192  0.7500  0.0275  1
]