data_[Mg4Cr2H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cr  1.6600  1.4000  0.9400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.4532]
_cell_length_b [3.4532]
_cell_length_c [10.1433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Mg2CrH4]
_chemical_formula_sum '[Mg4 Cr2 H8]'
_cell_volume [120.9563]
_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
[
  Mg  Mg0  4  0.0000  0.0000  0.3622  1
  Cr  Cr1  2  0.0000  0.0000  0.0000  1
  H  H2  4  0.0000  0.0000  0.1726  1
  H  H3  4  0.0000  0.5000  0.0000  1
]