data_[Ca4Tl7Ag1]
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
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3928]
_cell_length_b [7.7888]
_cell_length_c [9.1200]
_cell_angle_alpha [112.5680]
_cell_angle_beta [91.2374]
_cell_angle_gamma [90.0643]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca4Tl7Ag]
_chemical_formula_sum '[Ca4 Tl7 Ag1]'
_cell_volume [353.6377]
_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  0.2334  0.9067  0.2985  1
  Ca  Ca1  2  0.2434  0.3991  0.2701  1
  Tl  Tl2  2  0.2514  0.7954  0.6292  1
  Tl  Tl3  2  0.2521  0.5728  0.9504  1
  Tl  Tl4  2  0.2613  0.2940  0.6057  1
  Tl  Tl5  1  0.5000  0.0000  0.0000  1
  Ag  Ag6  1  0.0000  0.0000  0.0000  1
]