data_[Ca4Zn4]
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 [Pmm2]
_cell_length_a [4.6235]
_cell_length_b [7.8323]
_cell_length_c [5.5033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [CaZn]
_chemical_formula_sum '[Ca4 Zn4]'
_cell_volume [199.2912]
_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  2  0.5000  0.3033  0.1532  1
  Ca  Ca1  1  0.0000  0.0000  0.1007  1
  Ca  Ca2  1  0.5000  0.0000  0.6113  1
  Zn  Zn3  2  0.0000  0.2960  0.5371  1
  Zn  Zn4  1  0.0000  0.5000  0.9140  1
  Zn  Zn5  1  0.5000  0.5000  0.6600  1
]