data_[Ca12Al12Ga8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.2718]
_cell_length_b [15.4524]
_cell_length_c [5.9146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca3Al3Ga2]
_chemical_formula_sum '[Ca12 Al12 Ga8]'
_cell_volume [755.9947]
_cell_formula_units_Z [4]
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  8  0.0381  0.6123  0.6219  1
  Ca  Ca1  4  0.1826  0.7500  0.1088  1
  Al  Al2  8  0.1871  0.5340  0.1097  1
  Al  Al3  4  0.1762  0.2500  0.1015  1
  Ga  Ga4  8  0.1015  0.1069  0.8807  1
]