data_[Ba1Ca2Zn1Cl8]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.3875]
_cell_length_b [8.4942]
_cell_length_c [6.5362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9282]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaCa2ZnCl8]
_chemical_formula_sum '[Ba1 Ca2 Zn1 Cl8]'
_cell_volume [354.4302]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.0000  1.0
  Ca  Ca1  2  0.5000  0.2310  0.5000  1.0
  Zn  Zn2  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  4  0.2152  0.2044  0.1696  1.0
  Cl  Cl4  2  0.2711  0.0000  0.6859  1.0
  Cl  Cl5  2  0.2949  0.5000  0.6444  1.0
]