data_[Ba4Ca4Bi4H2]
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
  Bi  2.0200  1.6000  1.0350
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.0279]
_cell_length_b [5.0279]
_cell_length_c [18.3826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba2Ca2Bi2H]
_chemical_formula_sum '[Ba4 Ca4 Bi4 H2]'
_cell_volume [464.7123]
_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  4  0.0000  0.0000  0.1759  1.0
  Ca  Ca1  4  0.0000  0.5000  0.0000  1.0
  Bi  Bi2  4  0.0000  0.0000  0.3778  1.0
  H  H3  2  0.0000  0.0000  0.0000  1.0
]