data_[Mn4Se14]
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 [Pba2]
_cell_length_a [7.0265]
_cell_length_b [9.0432]
_cell_length_c [18.2279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [Mn2Se7]
_chemical_formula_sum '[Mn4 Se14]'
_cell_volume [1158.2301]
_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  4  0.1850  0.8303  0.4831  1
  Se  Se1  4  0.0241  0.3531  0.4073  1
  Se  Se2  4  0.0774  0.2176  0.5720  1
  Se  Se3  4  0.2324  0.4966  0.5841  1
  Se  Se4  2  0.0000  0.0000  0.4071  1
]