data_[Ca2Tl1In1Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.3129]
_cell_length_b [8.6777]
_cell_length_c [6.5594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7704]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2TlInCl8]
_chemical_formula_sum '[Ca2 Tl1 In1 Cl8]'
_cell_volume [359.2963]
_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  0.2484  0.5000  1.0
  Tl  Tl1  1  0.0000  0.5000  0.0000  1.0
  In  In2  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  4  0.2313  0.2051  0.1621  1.0
  Cl  Cl4  2  0.2584  0.0000  0.6776  1.0
  Cl  Cl5  2  0.2772  0.5000  0.6239  1.0
]