data_[Ba2Ta2Cl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ta  1.5000  1.4500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.2072]
_cell_length_b [3.3760]
_cell_length_c [6.6786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0783]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaTaCl2]
_chemical_formula_sum '[Ba2 Ta2 Cl4]'
_cell_volume [180.9528]
_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  0.0000  1
  Ta  Ta1  2  0.0000  0.0000  0.5000  1
  Cl  Cl2  4  0.2342  0.5000  0.6801  1
]