data_[Ca6Cu6Sb6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.4571]
_cell_length_b [4.4571]
_cell_length_c [25.5251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaCuSb]
_chemical_formula_sum '[Ca6 Cu6 Sb6]'
_cell_volume [439.1426]
_cell_formula_units_Z [6]
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  0.3041  1
  Ca  Ca1  3  0.0000  0.0000  0.4677  1
  Cu  Cu2  3  0.0000  0.0000  0.0564  1
  Cu  Cu3  3  0.0000  0.0000  0.5794  1
  Sb  Sb4  3  0.0000  0.0000  0.7169  1
  Sb  Sb5  3  0.0000  0.0000  0.8896  1
]