data_[Ca9Mg6Zn21]
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 [R-3m]
_cell_length_a [5.5057]
_cell_length_b [5.5057]
_cell_length_c [27.5914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca3Mg2Zn7]
_chemical_formula_sum '[Ca9 Mg6 Zn21]'
_cell_volume [724.3115]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.1417  1.0
  Ca  Ca1  3  0.0000  0.0000  0.0000  1.0
  Mg  Mg2  6  0.0000  0.0000  0.3339  1.0
  Zn  Zn3  18  0.0029  0.5015  0.9141  1.0
  Zn  Zn4  3  -0.0000  -0.0000  0.5000  1.0
]