data_[Ca10Bi10H4]
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 [12.3217]
_cell_length_b [4.6209]
_cell_length_c [11.5317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5409]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca5Bi5H2]
_chemical_formula_sum '[Ca10 Bi10 H4]'
_cell_volume [655.3309]
_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
[
  Ca  Ca0  4  0.0438  0.0000  0.3159  1.0
  Ca  Ca1  4  0.1679  0.5000  0.8297  1.0
  Ca  Ca2  2  0.0000  0.0000  0.0000  1.0
  Bi  Bi3  4  0.1315  0.5000  0.1336  1.0
  Bi  Bi4  4  0.2488  0.0000  0.6092  1.0
  Bi  Bi5  2  0.0000  0.5000  0.5000  1.0
  H  H6  4  0.0906  0.0000  0.8319  1.0
]