data_TlAsW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   6.39
_cell_angle_alpha   99.6
_cell_angle_beta   99.6
_cell_angle_gamma   41.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAsW2
_chemical_formula_sum   'Tl1 As1 W2'
_cell_volume   86.45
_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  0.31  0.0  0.9  1.0
  As  As0  1  0.66  0.0  0.5  1.0
  W  W2  1  0.1  0.0  0.47  1.0
  W  W3  1  0.01  0.0  0.55  1.0

data_TlAsW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.56
_cell_length_c   6.39
_cell_angle_alpha   99.6
_cell_angle_beta   90.0
_cell_angle_gamma   110.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAsW2
_chemical_formula_sum   'Tl1 As1 W2'
_cell_volume   86.45
_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  0.69  0.1  1.0
  As  As1  1  0.0  0.34  0.5  1.0
  W  W2  1  0.0  0.9  0.53  1.0
  W  W3  1  0.0  0.99  0.45  1.0

Tl As W W
Tl As W W 0 3 o o o 0 2 o o o 1 3 + o o 2 3 o o o 