data_[Ca6Al2H12Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  H  2.2000  0.2500  0.0000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8198]
_cell_length_b [7.0261]
_cell_length_c [4.4589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1946]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Al(H3Se)2]
_chemical_formula_sum '[Ca6 Al2 H12 Se4]'
_cell_volume [396.4657]
_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  0.2500  0.2500  0.5000  1
  Ca  Ca1  2  0.0000  0.5000  0.0000  1
  Al  Al2  2  0.0000  0.0000  0.5000  1
  H  H3  8  0.0553  0.1981  0.2992  1
  H  H4  4  0.1238  0.0000  0.7083  1
  Se  Se5  4  0.2086  0.5000  0.9554  1
]