data_TlBW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   4.97
_cell_angle_alpha   119.61
_cell_angle_beta   119.61
_cell_angle_gamma   36.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBW2
_chemical_formula_sum   'Tl1 B1 W2'
_cell_volume   63.71
_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  Tl1  1  0.95  0.0  0.06  1.0
  B  B0  1  0.38  0.0  0.09  1.0
  W  W2  1  0.92  0.0  0.96  1.0
  W  W3  1  0.03  0.0  0.5  1.0

data_TlBW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.97
_cell_length_c   5.01
_cell_angle_alpha   119.61
_cell_angle_beta   108.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBW2
_chemical_formula_sum   'Tl1 B1 W2'
_cell_volume   63.71
_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  0.0  0.06  0.95  1.0
  B  B1  1  0.0  0.09  0.38  1.0
  W  W2  1  0.0  0.5  0.03  1.0
  W  W3  1  0.0  0.96  0.92  1.0

Tl B W W
Tl B W W 0 2 o o - 0 1 + o o 0 3 + o o 1 2 - o - 1 3 o o - 2 3 + o + 2 3 + o o 