data_[La4Mn4Se8]
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 [C2/m]
_cell_length_a [13.8074]
_cell_length_b [4.0085]
_cell_length_c [9.1705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0958]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaMnSe2]
_chemical_formula_sum '[La4 Mn4 Se8]'
_cell_volume [415.2745]
_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  2  0.0000  0.0000  0.0000  1
  La  La1  2  0.0000  0.0000  0.5000  1
  Mn  Mn2  4  0.1883  0.5000  0.8830  1
  Se  Se3  4  0.0309  0.5000  0.2856  1
  Se  Se4  4  0.2355  0.5000  0.1871  1
]