data_CaTlCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   6.3
_cell_angle_alpha   144.11
_cell_angle_beta   118.73
_cell_angle_gamma   73.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlCl2
_chemical_formula_sum   'Ca1 Tl1 Cl2'
_cell_volume   126.15
_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  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.06  1.0
  Cl  Cl1  1  0.0  0.21  0.22  1.0
  Cl  Cl2  1  0.94  0.0  0.84  1.0

data_CaTlCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   6.3
_cell_length_c   6.3
_cell_angle_alpha   61.27
_cell_angle_beta   72.05
_cell_angle_gamma   72.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlCl2
_chemical_formula_sum   'Ca1 Tl1 Cl2'
_cell_volume   126.15
_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  0.0  1.0
  Tl  Tl1  1  0.06  -0.0  0.94  1.0
  Cl  Cl2  1  0.22  -0.0  0.99  1.0
  Cl  Cl3  1  0.9  0.94  0.16  1.0

Ca Tl Cl Cl