data_[Ca10Mn2Cl24]
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 [C2/m]
_cell_length_a [7.0189]
_cell_length_b [12.1890]
_cell_length_c [13.0262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca5MnCl12]
_chemical_formula_sum '[Ca10 Mn2 Cl24]'
_cell_volume [1114.4349]
_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  0.1665  0.5000  1
  Ca  Ca1  4  0.0000  0.3332  0.0000  1
  Ca  Ca2  2  0.0000  0.5000  0.5000  1
  Mn  Mn3  2  0.0000  0.0000  0.0000  1
  Cl  Cl4  8  0.1563  0.1564  0.1051  1
  Cl  Cl5  8  0.1662  0.3332  0.3894  1
  Cl  Cl6  4  0.1666  0.0000  0.3898  1
  Cl  Cl7  4  0.1879  0.5000  0.1048  1
]