data_[Ca4Tl3Ag1]
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 [Pmm2]
_cell_length_a [3.9162]
_cell_length_b [5.1443]
_cell_length_c [11.9073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ca4Tl3Ag]
_chemical_formula_sum '[Ca4 Tl3 Ag1]'
_cell_volume [239.8872]
_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  1  0.0000  0.0000  0.1417  1.0
  Ca  Ca1  1  0.0000  0.5000  0.8636  1.0
  Ca  Ca2  1  0.5000  0.0000  0.6500  1.0
  Ca  Ca3  1  0.5000  0.5000  0.3463  1.0
  Tl  Tl4  1  0.0000  0.0000  0.4137  1.0
  Tl  Tl5  1  0.0000  0.5000  0.5858  1.0
  Tl  Tl6  1  0.5000  0.0000  0.9250  1.0
  Ag  Ag7  1  0.5000  0.5000  0.0740  1.0
]