data_TlBAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96
_cell_length_b   6.66
_cell_length_c   3.29
_cell_angle_alpha   81.32
_cell_angle_beta   70.84
_cell_angle_gamma   27.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBAs
_chemical_formula_sum   'Tl1 B1 As1'
_cell_volume   63.85
_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  0.82  0.74  0.8  1.0
  B  B1  1  0.82  0.74  0.19  1.0
  As  As0  1  0.82  0.74  0.81  1.0

data_TlBAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.64
_cell_length_b   12.8
_cell_length_c   3.29
_cell_angle_alpha   90.0
_cell_angle_beta   123.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlBAs
_chemical_formula_sum   'Tl2 B2 As2'
_cell_volume   127.7
_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+1/2, y+1/2, z'
  4  '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  0.14  0.5  0.38  1.0
  B  B1  2  0.25  0.0  0.99  1.0
  As  As2  2  0.12  0.5  0.37  1.0

Tl B As
Tl B As 0 2 o o o 0 1 o o + 1 2 o o - 