data_[K4Ti4Mn4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8024]
_cell_length_b [15.2122]
_cell_length_c [10.0459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KTiMnSe3]
_chemical_formula_sum '[K4 Ti4 Mn4 Se12]'
_cell_volume [581.0774]
_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
[
  K  K0  4  0.0000  0.2505  0.7500  1.0
  Ti  Ti1  4  0.0000  0.0000  0.0000  1.0
  Mn  Mn2  4  0.0000  0.4655  0.2500  1.0
  Se  Se3  8  0.0000  0.3814  0.0459  1.0
  Se  Se4  4  0.0000  0.0679  0.2500  1.0
]