data_[Li4Ca4Mn4Cl20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Mn  1.5500  1.4000  0.6483
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3383]
_cell_length_b [10.4436]
_cell_length_c [10.2041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2208]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiCaMnCl5]
_chemical_formula_sum '[Li4 Ca4 Mn4 Cl20]'
_cell_volume [961.5323]
_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  0.0000  0.3113  0.2500  1.0
  Ca  Ca1  4  0.0000  0.0000  0.0000  1.0
  Mn  Mn2  4  0.0000  0.3718  0.7500  1.0
  Cl  Cl3  8  0.0233  0.2572  0.9574  1.0
  Cl  Cl4  8  0.1921  0.4693  0.3384  1.0
  Cl  Cl5  4  0.0000  0.0883  0.2500  1.0
]