data_[Ca2Er10Al6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Er  1.2400  1.7500  1.0300
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [9.0356]
_cell_length_b [9.0356]
_cell_length_c [6.6061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [CaEr5Al3]
_chemical_formula_sum '[Ca2 Er10 Al6]'
_cell_volume [467.0826]
_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  0.0000  0.0000  1
  Er  Er1  6  0.0000  0.3324  0.7500  1
  Er  Er2  4  0.3333  0.6667  0.5000  1
  Al  Al3  6  0.0000  0.3380  0.2500  1
]