data_[Ca2Tl6As6]
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 [Cm]
_cell_length_a [6.9826]
_cell_length_b [13.6122]
_cell_length_c [17.6191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca(TlAs)3]
_chemical_formula_sum '[Ca2 Tl6 As6]'
_cell_volume [1674.6702]
_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  2  0.4686  0.0000  0.4275  1
  Tl  Tl1  4  0.3898  0.1925  0.5460  1
  Tl  Tl2  2  0.4060  0.5000  0.5057  1
  As  As3  4  0.2225  0.3379  0.4494  1
  As  As4  2  0.2419  0.0000  0.5761  1
]