data_[Ca6Mg18Zn4]
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 [4.8885]
_cell_length_b [11.3665]
_cell_length_c [12.7746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca3Mg9Zn2]
_chemical_formula_sum '[Ca6 Mg18 Zn4]'
_cell_volume [709.8198]
_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  4  0.0000  0.0000  0.2976  1
  Ca  Ca1  2  0.0000  0.0000  0.0000  1
  Mg  Mg2  8  0.0000  0.2809  0.1341  1
  Mg  Mg3  8  0.0000  0.3657  0.3655  1
  Mg  Mg4  2  0.0000  0.5000  0.0000  1
  Zn  Zn5  4  0.0000  0.1627  0.5000  1
]