data_[Ca3Tl7Ag2]
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 [P2/m]
_cell_length_a [5.2141]
_cell_length_b [3.9668]
_cell_length_c [16.7344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9906]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca3Tl7Ag2]
_chemical_formula_sum '[Ca3 Tl7 Ag2]'
_cell_volume [344.2282]
_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  0.1967  0.0000  0.3609  1.0
  Ca  Ca1  1  0.5000  0.5000  0.0000  1.0
  Tl  Tl2  2  0.1116  0.5000  0.1812  1.0
  Tl  Tl3  2  0.2671  0.5000  0.5444  1.0
  Tl  Tl4  2  0.4056  0.0000  0.8438  1.0
  Tl  Tl5  1  0.0000  0.0000  0.0000  1.0
  Ag  Ag6  2  0.3359  0.5000  0.7118  1.0
]