data_[Ca2Tl8Cu2]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7282]
_cell_length_b [7.6537]
_cell_length_c [9.0182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6207]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaTl4Cu]
_chemical_formula_sum '[Ca2 Tl8 Cu2]'
_cell_volume [317.1746]
_cell_formula_units_Z [2]
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  0.3678  0.7500  0.2411  1.0
  Tl  Tl1  4  0.1840  0.5427  0.8669  1.0
  Tl  Tl2  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl3  2  0.4330  0.2500  0.3636  1.0
  Cu  Cu4  2  0.2797  0.2500  0.0536  1.0
]