data_[Ca8Bi4H12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [C2/m]
_cell_length_a [13.3175]
_cell_length_b [3.6664]
_cell_length_c [10.0335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5776]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2BiH3]
_chemical_formula_sum '[Ca8 Bi4 H12]'
_cell_volume [445.5194]
_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
[
  Ca  Ca0  4  0.0008  0.5000  0.2481  1.0
  Ca  Ca1  4  0.1676  0.0000  0.5893  1.0
  Bi  Bi2  4  0.1327  0.0000  0.0712  1.0
  H  H3  4  0.0064  0.0000  0.3746  1.0
  H  H4  4  0.1429  0.5000  0.6979  1.0
  H  H5  4  0.1687  0.5000  0.4415  1.0
]