data_[Ca2Y1Tl1Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  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 [6.4199]
_cell_length_b [8.7235]
_cell_length_c [6.6690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4641]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2YTlCl8]
_chemical_formula_sum '[Ca2 Y1 Tl1 Cl8]'
_cell_volume [373.4770]
_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  0.2529  0.5000  1.0
  Y  Y1  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  1  0.0000  0.5000  0.0000  1.0
  Cl  Cl3  4  0.2340  0.2112  0.1746  1.0
  Cl  Cl4  2  0.2683  0.0000  0.6814  1.0
  Cl  Cl5  2  0.2816  0.5000  0.6319  1.0
]