data_[Ca4Tl7Pb1]
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
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9940]
_cell_length_b [7.3428]
_cell_length_c [9.1001]
_cell_angle_alpha [68.9638]
_cell_angle_beta [81.9110]
_cell_angle_gamma [89.1594]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca4Tl7Pb]
_chemical_formula_sum '[Ca4 Tl7 Pb1]'
_cell_volume [369.8243]
_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  0.2537  0.9112  0.6850  1
  Ca  Ca1  2  0.2676  0.4022  0.7166  1
  Tl  Tl2  2  0.2309  0.7963  0.3585  1
  Tl  Tl3  2  0.2372  0.3085  0.3817  1
  Tl  Tl4  2  0.2418  0.5573  0.0340  1
  Tl  Tl5  1  0.5000  0.0000  0.0000  1
  Pb  Pb6  1  0.0000  0.0000  0.0000  1
]