data_[Ba4Ca4Cl16]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [9.1250]
_cell_length_b [9.6678]
_cell_length_c [9.0221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [BaCaCl4]
_chemical_formula_sum '[Ba4 Ca4 Cl16]'
_cell_volume [795.9171]
_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
[
  Ba  Ba0  4  0.0000  0.2500  0.6693  1.0
  Ca  Ca1  4  0.2500  0.2500  0.2500  1.0
  Cl  Cl2  8  0.0000  0.0772  0.3084  1.0
  Cl  Cl3  8  0.1943  0.2500  0.9566  1.0
]