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/m]
_cell_length_a [12.2001]
_cell_length_b [7.0106]
_cell_length_c [6.1316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaMnSe3]
_chemical_formula_sum '[Ba4 Mn4 Se12]'
_cell_volume [520.9048]
_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  0.1643  0.5000  0.2468  1.0
  Mn  Mn1  2  0.0000  0.0000  0.0000  1.0
  Mn  Mn2  2  0.0000  0.0000  0.5000  1.0
  Se  Se3  8  0.0830  0.2437  0.7682  1.0
  Se  Se4  4  0.1625  0.0000  0.2860  1.0
]