data_[La4Mn4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Mn  1.5500  1.4000  0.6483
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0308]
_cell_length_b [7.7223]
_cell_length_c [8.7851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3711]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaMnSe3]
_chemical_formula_sum '[La4 Mn4 Se12]'
_cell_volume [544.0725]
_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
[
  La  La0  4  0.1291  0.7149  0.0597  1.0
  Mn  Mn1  4  0.3054  0.1194  0.9188  1.0
  Se  Se2  4  0.0142  0.0121  0.7907  1.0
  Se  Se3  4  0.2494  0.1686  0.6069  1.0
  Se  Se4  4  0.3929  0.6949  0.4456  1.0
]