data_[Ca9In3Cu24]
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 [R3m]
_cell_length_a [5.1727]
_cell_length_b [5.1727]
_cell_length_c [25.7609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca3InCu8]
_chemical_formula_sum '[Ca9 In3 Cu24]'
_cell_volume [596.9290]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0055  1.0
  Ca  Ca1  3  0.0000  0.0000  0.4954  1.0
  Ca  Ca2  3  0.0000  0.0000  0.6234  1.0
  In  In3  3  0.0000  0.0000  0.1267  1.0
  Cu  Cu4  9  0.1672  0.3344  0.8947  1.0
  Cu  Cu5  9  0.1684  0.3368  0.3966  1.0
  Cu  Cu6  3  0.0000  0.0000  0.3127  1.0
  Cu  Cu7  3  0.0000  0.0000  0.8122  1.0
]