data_TlCoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   6.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCoBr
_chemical_formula_sum   'Tl1 Co1 Br1'
_cell_volume   74.52
_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  0.85  0.07  0.74  1.0
  Co  Co1  1  0.0  0.0  0.89  1.0
  Br  Br0  1  1.0  0.13  0.68  1.0

data_TlCoBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   6.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCoBr
_chemical_formula_sum   'Tl1 Co1 Br1'
_cell_volume   74.52
_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  Tl0  1  0.85  0.07  0.74  1.0
  Co  Co1  1  0.0  0.0  0.89  1.0
  Br  Br2  1  1.0  0.13  0.68  1.0

Tl Co Br
Tl Co Br 0 2 o o o 0 1 + o o 1 2 - o o 