data_[Ca4Mn2Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P4_2/mnm]
_cell_length_a [6.3293]
_cell_length_b [6.3293]
_cell_length_c [12.1177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ca2MnCl6]
_chemical_formula_sum '[Ca4 Mn2 Cl12]'
_cell_volume [485.4358]
_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
[
  Ca  Ca0  4  0.0000  0.0000  0.3337  1.0
  Mn  Mn1  2  0.0000  0.0000  0.0000  1.0
  Cl  Cl2  8  0.1906  0.8094  0.1555  1.0
  Cl  Cl3  4  0.2089  0.7911  0.5000  1.0
]