data_[Ca4Yb4Cu4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Yb  1.1000  1.7500  1.0840
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9710]
_cell_length_b [4.1563]
_cell_length_c [14.0743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaYbCu]
_chemical_formula_sum '[Ca4 Yb4 Cu4]'
_cell_volume [349.2839]
_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  0.1340  0.2500  0.9067  1
  Yb  Yb1  4  0.1339  0.7500  0.6631  1
  Cu  Cu2  4  0.1142  0.2500  0.5172  1
]