data_[Ca12Mg4Zn8]
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 [Cmcm]
_cell_length_a [10.5299]
_cell_length_b [10.6357]
_cell_length_c [5.9518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca3MgZn2]
_chemical_formula_sum '[Ca12 Mg4 Zn8]'
_cell_volume [666.5647]
_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  8  0.1671  0.2483  0.2500  1.0
  Ca  Ca1  4  0.0000  0.0902  0.7500  1.0
  Mg  Mg2  4  0.0000  0.4239  0.7500  1.0
  Zn  Zn3  8  0.2367  0.5000  0.0000  1.0
]