data_CaTlBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.92
_cell_length_b   6.92
_cell_length_c   6.92
_cell_angle_alpha   142.19
_cell_angle_beta   142.19
_cell_angle_gamma   54.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlBr2
_chemical_formula_sum   'Ca1 Tl1 Br2'
_cell_volume   123.64
_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  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.24  0.0  0.08  1.0
  Br  Br0  1  0.0  0.0  0.15  1.0
  Br  Br1  1  0.0  0.24  0.08  1.0

data_CaTlBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   6.92
_cell_angle_alpha   108.9
_cell_angle_beta   108.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlBr2
_chemical_formula_sum   'Ca1 Tl1 Br2'
_cell_volume   123.64
_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  0.08  0.83  0.83  1.0
  Br  Br2  1  0.15  0.15  0.15  1.0
  Br  Br3  1  0.83  0.08  0.83  1.0

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