data_[Mg4Mn4H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Mn  1.5500  1.4000  0.6483
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [5.5315]
_cell_length_b [5.5315]
_cell_length_c [4.8208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Mg2Mn2H]
_chemical_formula_sum '[Mg4 Mn4 H2]'
_cell_volume [147.5062]
_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  0.1685  0.6685  0.5000  1
  Mn  Mn1  4  0.1669  0.3331  0.0000  1
  H  H2  2  0.0000  0.0000  0.0000  1
]