data_[Ca8In20Cu12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.4747]
_cell_length_b [26.6206]
_cell_length_c [7.3724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2In5Cu3]
_chemical_formula_sum '[Ca8 In20 Cu12]'
_cell_volume [878.1878]
_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  0.0000  0.1759  0.2081  1
  Ca  Ca1  4  0.0000  0.4783  0.2735  1
  In  In2  4  0.0000  0.0538  0.1005  1
  In  In3  4  0.0000  0.1241  0.7484  1
  In  In4  4  0.0000  0.2918  0.0027  1
  In  In5  4  0.0000  0.2931  0.4100  1
  In  In6  4  0.0000  0.4029  0.9059  1
  Cu  Cu7  4  0.0000  0.0450  0.4871  1
  Cu  Cu8  4  0.0000  0.2278  0.7051  1
  Cu  Cu9  4  0.0000  0.3890  0.5235  1
]