data_[Ca24In4Cu8]
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 [Immm]
_cell_length_a [9.8086]
_cell_length_b [10.0837]
_cell_length_c [10.9342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca6InCu2]
_chemical_formula_sum '[Ca24 In4 Cu8]'
_cell_volume [1081.4633]
_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  8  0.0000  0.1975  0.2393  1
  Ca  Ca1  8  0.1999  0.5000  0.1747  1
  Ca  Ca2  8  0.2144  0.3143  0.5000  1
  In  In3  2  0.0000  0.0000  0.0000  1
  In  In4  2  0.0000  0.0000  0.5000  1
  Cu  Cu5  4  0.0000  0.3677  0.0000  1
  Cu  Cu6  4  0.0000  0.5000  0.3854  1
]