data_[Mn4Ag4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.0466]
_cell_length_b [3.3695]
_cell_length_c [7.6780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2642]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MnAgSe2]
_chemical_formula_sum '[Mn4 Ag4 Se8]'
_cell_volume [336.1012]
_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  2  0.0248  0.0000  0.6726  1
  Mn  Mn1  2  0.0654  0.5000  0.9497  1
  Ag  Ag2  2  0.0114  0.0000  0.2709  1
  Ag  Ag3  2  0.2175  0.0000  0.4415  1
  Se  Se4  2  0.1590  0.5000  0.7020  1
  Se  Se5  2  0.1806  0.0000  0.0996  1
  Se  Se6  2  0.4222  0.0000  0.4971  1
  Se  Se7  2  0.4292  0.5000  0.9177  1
]