data_[La2Mn2Se4I2]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.8564]
_cell_length_b [4.0931]
_cell_length_c [9.0285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2596]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LaMnSe2I]
_chemical_formula_sum '[La2 Mn2 Se4 I2]'
_cell_volume [284.7408]
_cell_formula_units_Z [2]
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  0.1708  0.7500  0.2261  1
  Mn  Mn1  2  0.3390  0.2500  0.8630  1
  Se  Se2  2  0.1130  0.7500  0.8719  1
  Se  Se3  2  0.4320  0.2500  0.1564  1
  I  I4  2  0.2406  0.2500  0.5172  1
]