data_[Mn2Ni4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.9917]
_cell_length_b [7.3851]
_cell_length_c [18.0677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MnNi2Se3]
_chemical_formula_sum '[Mn2 Ni4 Se6]'
_cell_volume [799.4900]
_cell_formula_units_Z [2]
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  2  0.0004  0.5000  0.5169  1
  Ni  Ni1  4  0.0970  0.1690  0.4768  1
  Se  Se2  4  0.3279  0.2836  0.5664  1
  Se  Se3  2  0.3217  0.0000  0.3967  1
]