data_[Ba2Ca4Zn2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.0154]
_cell_length_b [6.0085]
_cell_length_c [12.6222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [BaCa2Zn]
_chemical_formula_sum '[Ba2 Ca4 Zn2]'
_cell_volume [304.5257]
_cell_formula_units_Z [2]
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
[
  Ba  Ba0  2  0.0000  0.5000  0.2012  1
  Ca  Ca1  2  0.0000  0.0000  0.0023  1
  Ca  Ca2  2  0.0000  0.5000  0.8065  1
  Zn  Zn3  2  0.0000  0.0000  0.4900  1
]