data_[Ca16Ga8Cu24]
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 [Fmmm]
_cell_length_a [7.8763]
_cell_length_b [8.5501]
_cell_length_c [14.5638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ca2GaCu3]
_chemical_formula_sum '[Ca16 Ga8 Cu24]'
_cell_volume [980.7686]
_cell_formula_units_Z [8]
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  8  0.2442  0.0000  0.0000  1.0
  Ca  Ca1  8  0.2500  0.2500  0.2500  1.0
  Ga  Ga2  8  0.0000  0.0000  0.3341  1.0
  Cu  Cu3  16  0.0000  0.2497  0.4164  1.0
  Cu  Cu4  8  0.0000  0.0000  0.1660  1.0
]