data_[Ca4Tl4In4]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.7362]
_cell_length_b [5.1023]
_cell_length_c [7.6756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.4101]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaTlIn]
_chemical_formula_sum '[Ca4 Tl4 In4]'
_cell_volume [349.9688]
_cell_formula_units_Z [4]
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  0.1785  0.0000  0.8243  1.0
  Ca  Ca1  2  0.2258  0.0000  0.3767  1.0
  Tl  Tl2  2  0.0339  0.5000  0.4602  1.0
  Tl  Tl3  2  0.0444  0.5000  0.0006  1.0
  In  In4  2  0.3679  0.5000  0.7695  1.0
  In  In5  2  0.3717  0.5000  0.1970  1.0
]