data_[Ca12Zn4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.6860]
_cell_length_b [11.6462]
_cell_length_c [6.5194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8744]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Zn]
_chemical_formula_sum '[Ca12 Zn4]'
_cell_volume [579.3687]
_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  0.1453  0.3227  0.7660  1.0
  Ca  Ca1  4  0.2082  0.0000  0.6837  1.0
  Zn  Zn2  4  0.0000  0.1141  0.0000  1.0
]