data_TaAsW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   2.85
_cell_angle_alpha   98.82
_cell_angle_beta   98.82
_cell_angle_gamma   120.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAsW2
_chemical_formula_sum   'Ta1 As1 W2'
_cell_volume   67.11
_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  0.65  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  W  W2  1  0.88  0.66  0.36  1.0
  W  W3  1  0.88  0.34  0.36  1.0

data_TaAsW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   5.17
_cell_length_c   5.37
_cell_angle_alpha   114.8
_cell_angle_beta   98.82
_cell_angle_gamma   103.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAsW2
_chemical_formula_sum   'Ta1 As1 W2'
_cell_volume   67.11
_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  0.0  0.65  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.02  0.66  0.54  1.0
  W  W3  1  0.69  0.34  0.22  1.0

Ta As W W
Ta As W W 0 1 + o o 0 3 o o o 1 3 - o o 1 2 - - - 1 2 - - o 2 3 o o o 