data_CaTlBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.94
_cell_length_b   7.94
_cell_length_c   4.92
_cell_angle_alpha   107.43
_cell_angle_beta   107.43
_cell_angle_gamma   27.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlBr2
_chemical_formula_sum   'Ca1 Tl1 Br2'
_cell_volume   137.34
_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  Ca2  1  0.34  0.0  0.76  1.0
  Tl  Tl3  1  0.14  0.0  0.37  1.0
  Br  Br0  1  0.58  0.0  0.5  1.0
  Br  Br1  1  0.72  0.0  0.06  1.0

data_CaTlBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   4.92
_cell_length_c   7.94
_cell_angle_alpha   107.43
_cell_angle_beta   103.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlBr2
_chemical_formula_sum   'Ca1 Tl1 Br2'
_cell_volume   137.34
_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  0.76  0.34  1.0
  Tl  Tl1  1  0.0  0.37  0.14  1.0
  Br  Br2  1  0.0  0.06  0.72  1.0
  Br  Br3  1  0.0  0.5  0.58  1.0

Ca Tl Br Br
Ca Tl Br Br 0 1 o o o 0 2 o o o 0 3 o o + 1 3 - o o 2 3 o o o 2 3 o o + 