data_[Mn1Se5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.3679]
_cell_length_b [3.6536]
_cell_length_c [6.4546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0412]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [MnSe5]
_chemical_formula_sum '[Mn1 Se5]'
_cell_volume [150.1440]
_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  0.5000  0.5000  0.0000  1.0
  Se  Se1  2  0.1860  0.5000  0.7673  1.0
  Se  Se2  2  0.3554  0.0000  0.2220  1.0
  Se  Se3  1  0.0000  0.0000  0.0000  1.0
]