data_[Ca2Mn1Tl1I8]
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
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.1067]
_cell_length_b [9.2313]
_cell_length_c [7.6658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1897]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2MnTlI8]
_chemical_formula_sum '[Ca2 Mn1 Tl1 I8]'
_cell_volume [502.5400]
_cell_formula_units_Z [1]
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  2  0.5000  0.2366  0.5000  1
  Mn  Mn1  1  0.0000  0.0000  0.0000  1
  Tl  Tl2  1  0.0000  0.5000  0.0000  1
  I  I3  4  0.2327  0.2077  0.1461  1
  I  I4  2  0.2481  0.0000  0.6643  1
  I  I5  2  0.2825  0.5000  0.6534  1
]