data_[Ca1Er1Al6]
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 [Pmm2]
_cell_length_a [4.4424]
_cell_length_b [5.9698]
_cell_length_c [6.1000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [CaErAl6]
_chemical_formula_sum '[Ca1 Er1 Al6]'
_cell_volume [161.7726]
_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  0.3934  1
  Er  Er1  1  0.5000  0.5000  0.6053  1
  Al  Al2  2  0.0000  0.2537  0.8602  1
  Al  Al3  2  0.5000  0.2572  0.1353  1
  Al  Al4  1  0.0000  0.5000  0.2526  1
  Al  Al5  1  0.5000  0.0000  0.7575  1
]