data_[Ba1Mg6Zn4]
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 [P-6m2]
_cell_length_a [7.8637]
_cell_length_b [7.8637]
_cell_length_c [4.5743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Ba(Mg3Zn2)2]
_chemical_formula_sum '[Ba1 Mg6 Zn4]'
_cell_volume [244.9668]
_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  0.0000  1
  Mg  Mg1  3  0.2038  0.7962  0.5000  1
  Mg  Mg2  3  0.5331  0.0663  0.0000  1
  Zn  Zn3  3  0.4288  0.2144  0.5000  1
  Zn  Zn4  1  0.3333  0.6667  0.0000  1
]