data_[Ca4Tl5Zn2]
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
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [8.2473]
_cell_length_b [3.7278]
_cell_length_c [9.9268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5373]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca4Tl5Zn2]
_chemical_formula_sum '[Ca4 Tl5 Zn2]'
_cell_volume [304.8918]
_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  0.1891  0.5000  0.8647  1.0
  Ca  Ca1  2  0.2525  0.5000  0.4161  1.0
  Tl  Tl2  2  0.1463  0.0000  0.1428  1.0
  Tl  Tl3  2  0.4278  0.0000  0.6720  1.0
  Tl  Tl4  1  0.5000  0.0000  0.0000  1.0
  Zn  Zn5  2  0.0630  0.0000  0.6203  1.0
]