data_Tl2NiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   3.61
_cell_length_c   8.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2NiBr
_chemical_formula_sum   'Tl2 Ni1 Br1'
_cell_volume   103.1
_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
  Tl  Tl2  1  0.0  0.0  0.54  1.0
  Tl  Tl3  1  0.0  0.0  0.38  1.0
  Ni  Ni1  1  0.0  0.0  0.21  1.0
  Br  Br0  1  0.0  0.0  0.71  1.0

data_Tl2NiBr
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   4.01
_cell_length_b   6.02
_cell_length_c   8.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   Tl2NiBr
_chemical_formula_sum   'Tl4 Ni2 Br2'
_cell_volume   206.19
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  'x+1/2, -y+1/2, 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
  Tl  Tl0  2  0.0  0.0  0.46  1.0
  Tl  Tl1  2  0.0  0.0  0.62  1.0
  Ni  Ni2  2  0.0  0.0  0.79  1.0
  Br  Br3  2  0.0  0.0  0.29  1.0

Tl Tl Ni Br
Tl Tl Ni Br 0 1 o o o 0 3 o o o 1 2 o o o 