data_[Mn4Sb4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4230]
_cell_length_b [3.9095]
_cell_length_c [13.3450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MnSbSe3]
_chemical_formula_sum '[Mn4 Sb4 Se12]'
_cell_volume [491.6171]
_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  4  0.1514  0.7500  0.5418  1.0
  Sb  Sb1  4  0.0280  0.7500  0.1468  1.0
  Se  Se2  4  0.0025  0.2500  0.6095  1.0
  Se  Se3  4  0.1717  0.7500  0.9734  1.0
  Se  Se4  4  0.2129  0.2500  0.2058  1.0
]