data_[Mg4Be12H36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Be  1.5700  1.0500  0.5900
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.9791]
_cell_length_b [6.0630]
_cell_length_c [7.6422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.4309]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Mg(BeH3)3]
_chemical_formula_sum '[Mg4 Be12 H36]'
_cell_volume [446.5796]
_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
[
  Mg  Mg0  4  0.2570  0.2971  0.4665  1
  Be  Be1  4  0.0777  0.8546  0.5263  1
  Be  Be2  4  0.4716  0.0436  0.2841  1
  Be  Be3  4  0.4859  0.3826  0.1589  1
  H  H4  4  0.0522  0.0732  0.5613  1
  H  H5  4  0.0973  0.4217  0.4070  1
  H  H6  4  0.1049  0.0714  0.8774  1
  H  H7  4  0.2080  0.7860  0.7027  1
  H  H8  4  0.3385  0.5261  0.3218  1
  H  H9  4  0.3505  0.0897  0.6855  1
  H  H10  4  0.3520  0.4944  0.2239  1
  H  H11  4  0.4536  0.1576  0.1027  1
  H  H12  4  0.4684  0.1899  0.4394  1
]