data_[Ba36Mg3Ag18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mg  1.3100  1.5000  0.8600
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [16.9334]
_cell_length_b [16.9334]
_cell_length_c [10.8410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba12MgAg6]
_chemical_formula_sum '[Ba36 Mg3 Ag18]'
_cell_volume [2692.0902]
_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
[
  Ba  Ba0  18  0.0408  0.2557  0.9304  1.0
  Ba  Ba1  18  0.0565  0.1768  0.3310  1.0
  Mg  Mg2  3  0.0000  0.0000  0.0000  1.0
  Ag  Ag3  18  0.0753  0.4939  0.2877  1.0
]