data_[Ca12Sn4H2]
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 [C2/m]
_cell_length_a [12.2531]
_cell_length_b [7.0609]
_cell_length_c [7.0956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4012]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca6Sn2H]
_chemical_formula_sum '[Ca12 Sn4 H2]'
_cell_volume [500.3960]
_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  8  0.0156  0.2489  0.7668  1.0
  Ca  Ca1  4  0.2486  0.0000  0.2793  1.0
  Sn  Sn2  4  0.2500  0.5000  0.2498  1.0
  H  H3  2  0.0000  0.5000  0.5000  1.0
]