data_[Ca16Tl4As2]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.4739]
_cell_length_b [7.2328]
_cell_length_c [17.8922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca8Tl2As]
_chemical_formula_sum '[Ca16 Tl4 As2]'
_cell_volume [708.3794]
_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  8  0.0000  0.2392  0.3739  1
  Ca  Ca1  4  0.0000  0.0000  0.2066  1
  Ca  Ca2  4  0.0000  0.2480  0.0000  1
  Tl  Tl3  4  0.0000  0.5000  0.1773  1
  As  As4  2  0.0000  0.5000  0.5000  1
]