data_[Mg5H10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [6.2664]
_cell_length_b [6.2664]
_cell_length_c [17.8396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [MgH2]
_chemical_formula_sum '[Mg5 H10]'
_cell_volume [606.6642]
_cell_formula_units_Z [5]
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  3  0.0000  0.3380  0.5720  1
  Mg  Mg1  2  0.3333  0.6667  0.4359  1
  H  H2  6  0.1819  0.7941  0.4897  1
  H  H3  3  0.0000  0.9104  0.4598  1
  H  H4  1  0.0000  0.0000  0.5950  1
]