data_[Ca1Mg6Zn6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.8549]
_cell_length_b [5.8549]
_cell_length_c [9.1217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Ca(MgZn)6]
_chemical_formula_sum '[Ca1 Mg6 Zn6]'
_cell_volume [270.7990]
_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  0.0000  1
  Mg  Mg1  6  0.0000  0.5000  0.2510  1
  Zn  Zn2  2  0.0000  0.0000  0.3576  1
  Zn  Zn3  2  0.3333  0.6667  0.0000  1
  Zn  Zn4  2  0.3333  0.6667  0.5000  1
]