data_[Ca2Mg4Zn12]
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 [3.4936]
_cell_length_b [7.5625]
_cell_length_c [13.3071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca(MgZn3)2]
_chemical_formula_sum '[Ca2 Mg4 Zn12]'
_cell_volume [351.5807]
_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  2  0.0000  0.0000  0.0000  1.0
  Mg  Mg1  4  0.0000  0.5000  0.1384  1.0
  Zn  Zn2  8  0.0000  0.3175  0.3222  1.0
  Zn  Zn3  4  0.0000  0.1694  0.5000  1.0
]