data_[Sr1Mg2Mn1H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  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 [P-3m1]
_cell_length_a [4.5683]
_cell_length_b [4.5683]
_cell_length_c [6.5303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [SrMg2MnH8]
_chemical_formula_sum '[Sr1 Mg2 Mn1 H8]'
_cell_volume [118.0238]
_cell_formula_units_Z [1]
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
[
  Sr  Sr0  1  0.0000  0.0000  0.5000  1.0
  Mg  Mg1  2  0.3333  0.6667  0.1258  1.0
  Mn  Mn2  1  0.0000  0.0000  0.0000  1.0
  H  H3  6  0.1672  0.3345  0.8557  1.0
  H  H4  2  0.3333  0.6667  0.4188  1.0
]