data_[Mn4H4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  H  2.2000  0.2500  0.0000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8491]
_cell_length_b [4.0520]
_cell_length_c [11.3853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.1265]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnHSe2]
_chemical_formula_sum '[Mn4 H4 Se8]'
_cell_volume [264.2755]
_cell_formula_units_Z [4]
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
[
  Mn  Mn0  4  0.2788  0.6799  0.1547  1
  H  H1  4  0.4978  0.5847  0.6969  1
  Se  Se2  4  0.0670  0.1906  0.1364  1
  Se  Se3  4  0.4222  0.1723  0.5415  1
]