data_Ta2TlBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   149.99
_cell_angle_beta   123.85
_cell_angle_gamma   64.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TlBr
_chemical_formula_sum   'Ta2 Tl1 Br1'
_cell_volume   82.53
_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
  Ta  Ta1  1  0.0  0.76  0.64  1.0
  Ta  Ta2  1  0.52  0.0  0.3  1.0
  Tl  Tl3  1  0.0  0.0  0.94  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ta2TlBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   5.51
_cell_length_c   5.86
_cell_angle_alpha   118.08
_cell_angle_beta   105.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TlBr
_chemical_formula_sum   'Ta2 Tl1 Br1'
_cell_volume   82.53
_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
  Ta  Ta0  1  0.0  0.3  0.78  1.0
  Ta  Ta1  1  0.24  0.89  0.89  1.0
  Tl  Tl2  1  0.0  0.94  0.94  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ta Ta Tl Br