data_[Ba1Zr1Ga2Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  Ga  1.8100  1.3000  0.7600
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.8899]
_cell_length_b [8.7274]
_cell_length_c [6.8904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5441]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaZr(GaCl4)2]
_chemical_formula_sum '[Ba1 Zr1 Ga2 Cl8]'
_cell_volume [414.1765]
_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
  Zr  Zr1  1  0.0000  0.0000  0.0000  1.0
  Ga  Ga2  2  0.5000  0.2577  0.5000  1.0
  Cl  Cl3  4  0.2117  0.2061  0.8583  1.0
  Cl  Cl4  2  0.2045  0.0000  0.2961  1.0
  Cl  Cl5  2  0.2877  0.5000  0.3474  1.0
]