data_[Ca8Mg8Zn12]
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 [C2/m]
_cell_length_a [17.0513]
_cell_length_b [4.1934]
_cell_length_c [12.1261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.1386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Mg2Zn3]
_chemical_formula_sum '[Ca8 Mg8 Zn12]'
_cell_volume [672.4994]
_cell_formula_units_Z [4]
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  0.1072  0.5000  0.0116  1.0
  Ca  Ca1  4  0.1658  0.0000  0.6248  1.0
  Mg  Mg2  4  0.0078  0.5000  0.6500  1.0
  Mg  Mg3  4  0.0973  0.0000  0.2570  1.0
  Zn  Zn4  4  0.1235  0.0000  0.8432  1.0
  Zn  Zn5  4  0.1947  0.5000  0.4597  1.0
  Zn  Zn6  4  0.2256  0.5000  0.8764  1.0
]