data_Ca2AlTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81
_cell_length_b   4.63
_cell_length_c   6.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AlTl
_chemical_formula_sum   'Ca2 Al1 Tl1'
_cell_volume   120.48
_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  Ca1  1  0.9  0.32  0.53  1.0
  Ca  Ca2  1  0.0  0.0  0.96  1.0
  Al  Al0  1  0.0  0.0  0.17  1.0
  Tl  Tl3  1  0.9  0.32  0.41  1.0

data_Ca2AlTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   4.63
_cell_length_c   6.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AlTl
_chemical_formula_sum   'Ca2 Al1 Tl1'
_cell_volume   120.48
_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  0.0  0.0  0.96  1.0
  Ca  Ca1  1  0.9  0.32  0.53  1.0
  Al  Al2  1  0.0  0.0  0.17  1.0
  Tl  Tl3  1  0.9  0.32  0.41  1.0

Ca Ca Al Tl
Ca Ca Al Tl 0 3 o o o 1 2 o o + 