data_[Li4Mn4Cu4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Mn  1.5500  1.4000  0.6483
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.1236]
_cell_length_b [11.4803]
_cell_length_c [11.4263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiMnCuI5]
_chemical_formula_sum '[Li4 Mn4 Cu4 I20]'
_cell_volume [1190.9199]
_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
[
  Li  Li0  4  0.2500  0.2500  0.0000  1.0
  Mn  Mn1  4  0.0000  0.1298  0.2500  1.0
  Cu  Cu2  4  0.0000  0.4469  0.2500  1.0
  I  I3  8  0.0311  0.2985  0.4263  1.0
  I  I4  8  0.2039  0.3873  0.7814  1.0
  I  I5  4  0.0000  0.0980  0.7500  1.0
]