data_[Pr1Mn3H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  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 [4.3994]
_cell_length_b [4.3994]
_cell_length_c [6.2195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [PrMn3H8]
_chemical_formula_sum '[Pr1 Mn3 H8]'
_cell_volume [104.2478]
_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
[
  Pr  Pr0  1  0.0000  0.0000  0.5000  1.0
  Mn  Mn1  2  0.3333  0.6667  0.1247  1.0
  Mn  Mn2  1  0.0000  0.0000  0.0000  1.0
  H  H3  6  0.1703  0.3405  0.8412  1.0
  H  H4  2  0.3333  0.6667  0.4303  1.0
]