data_[Ca3La1Al8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.7089]
_cell_length_b [5.7089]
_cell_length_c [9.2534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ca3LaAl8]
_chemical_formula_sum '[Ca3 La1 Al8]'
_cell_volume [261.1787]
_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  0.9337  1
  Ca  Ca1  1  0.6667  0.3333  0.0656  1
  Ca  Ca2  1  0.6667  0.3333  0.4314  1
  La  La3  1  0.0000  0.0000  0.5663  1
  Al  Al4  3  0.1628  0.3255  0.2484  1
  Al  Al5  3  0.5040  0.0080  0.7510  1
  Al  Al6  1  0.3333  0.6667  0.0038  1
  Al  Al7  1  0.3333  0.6667  0.5009  1
]