data_[Ca2Yb6]
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
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [7.5996]
_cell_length_b [11.3546]
_cell_length_c [3.7923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [CaYb3]
_chemical_formula_sum '[Ca2 Yb6]'
_cell_volume [327.2367]
_cell_formula_units_Z [2]
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  2  0.0000  0.5000  0.7357  1.0
  Yb  Yb1  4  0.2500  0.2500  0.2394  1.0
  Yb  Yb2  2  0.0000  0.0000  0.7640  1.0
]