data_CaTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.74
_cell_length_b   5.07
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl
_chemical_formula_sum   'Ca4 Tl4'
_cell_volume   249.9
_cell_formula_units_Z   4
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  0.39  0.81  0.44  1.0
  Ca  Ca1  1  0.48  0.27  0.26  1.0
  Ca  Ca2  1  0.26  0.81  0.1  1.0
  Ca  Ca3  1  0.35  0.27  0.92  1.0
  Tl  Tl4  1  0.3  0.81  0.16  1.0
  Tl  Tl5  1  0.57  0.27  0.34  1.0
  Tl  Tl6  1  0.17  0.81  0.02  1.0
  Tl  Tl7  1  0.44  0.27  0.2  1.0

data_CaTl
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.07
_cell_length_b   6.36
_cell_length_c   7.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaTl
_chemical_formula_sum   'Ca4 Tl4'
_cell_volume   249.9
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.23  0.08  0.11  1.0
  Ca  Ca1  2  0.23  0.74  0.98  1.0
  Tl  Tl2  2  0.23  0.02  0.07  1.0
  Tl  Tl3  2  0.23  0.16  0.2  1.0

Ca Ca Ca Ca Tl Tl Tl Tl