data_[Ba3Mg1Zn8]
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
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [6.0270]
_cell_length_b [6.0270]
_cell_length_c [9.1688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ba3MgZn8]
_chemical_formula_sum '[Ba3 Mg1 Zn8]'
_cell_volume [288.4312]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.0740  1.0
  Ba  Ba1  1  0.6667  0.3333  0.5383  1.0
  Ba  Ba2  1  0.6667  0.3333  0.9475  1.0
  Mg  Mg3  1  0.0000  0.0000  0.4804  1.0
  Zn  Zn4  3  0.0362  0.5181  0.2484  1.0
  Zn  Zn5  3  0.1722  0.3444  0.7430  1.0
  Zn  Zn6  1  0.3333  0.6667  0.5006  1.0
  Zn  Zn7  1  0.3333  0.6667  0.9849  1.0
]