data_CaTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   143.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl
_chemical_formula_sum   'Ca2 Tl2'
_cell_volume   123.38
_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  1  0.0  0.32  0.26  1.0
  Ca  Ca1  1  0.0  0.68  0.79  1.0
  Tl  Tl2  1  0.0  0.03  0.26  1.0
  Tl  Tl3  1  0.0  0.97  0.79  1.0

data_CaTl
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.0
_cell_length_b   5.05
_cell_length_c   6.42
_cell_angle_alpha   90.0
_cell_angle_beta   108.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaTl
_chemical_formula_sum   'Ca2 Tl2'
_cell_volume   123.38
_cell_formula_units_Z   2
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  0.32  0.26  0.82  1.0
  Tl  Tl1  2  0.03  0.26  0.53  1.0

Ca Ca Tl Tl