data_Ca2TlBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   139.91
_cell_angle_beta   113.43
_cell_angle_gamma   80.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TlBr
_chemical_formula_sum   'Ca2 Tl1 Br1'
_cell_volume   129.06
_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  Ca1  1  0.0  0.34  0.54  1.0
  Ca  Ca2  1  0.08  0.0  0.1  1.0
  Tl  Tl3  1  0.0  0.0  0.64  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ca2TlBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   66.57
_cell_angle_beta   69.96
_cell_angle_gamma   69.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TlBr
_chemical_formula_sum   'Ca2 Tl1 Br1'
_cell_volume   129.06
_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  0.01  0.08  0.9  1.0
  Ca  Ca1  1  0.54  -0.0  0.8  1.0
  Tl  Tl2  1  0.64  -0.0  0.36  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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