data_[Ca24Sn9H6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.9025]
_cell_length_b [6.9025]
_cell_length_c [26.7005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca8Sn3H2]
_chemical_formula_sum '[Ca24 Sn9 H6]'
_cell_volume [1101.7069]
_cell_formula_units_Z [3]
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  18  0.0021  0.5011  0.7734  1.0
  Ca  Ca1  6  0.0000  0.0000  0.3169  1.0
  Sn  Sn2  6  0.0000  0.0000  0.2039  1.0
  Sn  Sn3  3  0.0000  0.0000  0.0000  1.0
  H  H4  6  0.0000  0.0000  0.4004  1.0
]