data_[Ca8Mg16Zn2]
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 [Immm]
_cell_length_a [7.5359]
_cell_length_b [9.9962]
_cell_length_c [10.7990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca4Mg8Zn]
_chemical_formula_sum '[Ca8 Mg16 Zn2]'
_cell_volume [813.4955]
_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  0.2500  0.2500  0.2500  1
  Mg  Mg1  4  0.0000  0.0000  0.3649  1
  Mg  Mg2  4  0.0000  0.3325  0.5000  1
  Mg  Mg3  4  0.0000  0.3403  0.0000  1
  Mg  Mg4  4  0.0000  0.5000  0.2510  1
  Zn  Zn5  2  0.0000  0.0000  0.0000  1
]