data_[Mn1H4N1Cl3]
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
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [5.1197]
_cell_length_b [5.1197]
_cell_length_c [4.9920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [MnH4NCl3]
_chemical_formula_sum '[Mn1 H4 N1 Cl3]'
_cell_volume [130.8502]
_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
[
  Mn  Mn0  1  0.0000  0.0000  0.5000  1.0
  H  H1  4  0.3352  0.5000  0.1202  1.0
  N  N2  1  0.5000  0.5000  0.0000  1.0
  Cl  Cl3  2  0.0000  0.5000  0.4641  1.0
  Cl  Cl4  1  0.0000  0.0000  0.0000  1.0
]