data_[Ca2Tb1Tl1Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tb  1.1000  1.7500  0.9815
  Tl  1.6200  1.9000  1.3325
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.4273]
_cell_length_b [8.7313]
_cell_length_c [6.6783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4355]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2TbTlCl8]
_chemical_formula_sum '[Ca2 Tb1 Tl1 Cl8]'
_cell_volume [374.7646]
_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  0.2533  0.5000  1.0
  Tb  Tb1  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  1  0.0000  0.5000  0.0000  1.0
  Cl  Cl3  4  0.2351  0.2118  0.1746  1.0
  Cl  Cl4  2  0.2682  0.0000  0.6807  1.0
  Cl  Cl5  2  0.2812  0.5000  0.6316  1.0
]