data_[Ba4Ca4Mn4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Mn  1.5500  1.4000  0.6483
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9055]
_cell_length_b [4.2546]
_cell_length_c [17.8085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaCaMnSe3]
_chemical_formula_sum '[Ba4 Ca4 Mn4 Se12]'
_cell_volume [674.7505]
_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  0.2394  0.2500  0.4625  1
  Ca  Ca1  4  0.0778  0.2500  0.7231  1
  Mn  Mn2  4  0.1303  0.2500  0.1392  1
  Se  Se3  4  0.0107  0.2500  0.8949  1
  Se  Se4  4  0.1143  0.7500  0.5862  1
  Se  Se5  4  0.1847  0.2500  0.2750  1
]