data_[Ca1Sc3Cu8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.1387]
_cell_length_b [5.1387]
_cell_length_c [8.2612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CaSc3Cu8]
_chemical_formula_sum '[Ca1 Sc3 Cu8]'
_cell_volume [188.9216]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5620  1
  Sc  Sc1  1  0.0000  0.0000  0.9542  1
  Sc  Sc2  1  0.6667  0.3333  0.0544  1
  Sc  Sc3  1  0.6667  0.3333  0.4335  1
  Cu  Cu4  3  0.1666  0.3333  0.2444  1
  Cu  Cu5  3  0.5018  0.0035  0.7552  1
  Cu  Cu6  1  0.3333  0.6667  0.4995  1
  Cu  Cu7  1  0.3333  0.6667  0.9976  1
]