data_[Ba4Mn4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mn  1.5500  1.4000  0.6483
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.8397]
_cell_length_b [11.8874]
_cell_length_c [6.6691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaMnSe3]
_chemical_formula_sum '[Ba4 Mn4 Se12]'
_cell_volume [542.0878]
_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
[
  Ba  Ba0  4  0.0000  0.2625  0.7500  1.0
  Mn  Mn1  4  0.0000  0.0505  0.2500  1.0
  Se  Se2  8  0.2426  0.0161  0.9935  1.0
  Se  Se3  4  0.0000  0.2510  0.2500  1.0
]