data_[Ca16Mg6Zn4]
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 [Cmmm]
_cell_length_a [8.9041]
_cell_length_b [16.9124]
_cell_length_c [5.7244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ca8Mg3Zn2]
_chemical_formula_sum '[Ca16 Mg6 Zn4]'
_cell_volume [862.0343]
_cell_formula_units_Z [2]
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  0.2158  0.3762  0.5000  1
  Ca  Ca1  4  0.0000  0.1076  0.0000  1
  Ca  Ca2  4  0.0000  0.3091  0.0000  1
  Mg  Mg3  4  0.1725  0.5000  0.0000  1
  Mg  Mg4  2  0.0000  0.0000  0.5000  1
  Zn  Zn5  4  0.0000  0.2246  0.5000  1
]