data_[Ca1Mg3Zn8]
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 [P3m1]
_cell_length_a [5.2838]
_cell_length_b [5.2838]
_cell_length_c [8.7086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CaMg3Zn8]
_chemical_formula_sum '[Ca1 Mg3 Zn8]'
_cell_volume [210.5556]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5625  1
  Mg  Mg1  1  0.0000  0.0000  0.9397  1
  Mg  Mg2  1  0.6667  0.3333  0.0605  1
  Mg  Mg3  1  0.6667  0.3333  0.4284  1
  Zn  Zn4  3  0.1632  0.3264  0.2444  1
  Zn  Zn5  3  0.5032  0.0064  0.7575  1
  Zn  Zn6  1  0.3333  0.6667  0.0034  1
  Zn  Zn7  1  0.3333  0.6667  0.4998  1
]