data_[Ca3Ce3Er6In12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ce  1.1200  1.8500  1.0800
  Er  1.2400  1.7500  1.0300
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.3492]
_cell_length_b [5.3492]
_cell_length_c [26.5353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaCe(ErIn2)2]
_chemical_formula_sum '[Ca3 Ce3 Er6 In12]'
_cell_volume [657.5595]
_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  0.0000  1
  Ce  Ce1  3  -0.0000  -0.0000  0.5000  1
  Er  Er2  6  0.0000  0.0000  0.2515  1
  In  In3  6  0.0000  0.0000  0.1246  1
  In  In4  6  0.0000  0.0000  0.3746  1
]