data_TaW3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   6.43
_cell_angle_alpha   90.02
_cell_angle_beta   90.02
_cell_angle_gamma   89.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaW3
_chemical_formula_sum   'Ta4 W12'
_cell_volume   265.2
_cell_formula_units_Z   4
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  0.01  0.0  0.42  1.0
  Ta  Ta1  1  0.01  0.0  0.22  1.0
  Ta  Ta2  1  0.8  0.0  0.6  1.0
  Ta  Ta3  1  0.53  0.0  0.22  1.0
  W  W4  1  0.27  0.74  0.42  1.0
  W  W5  1  0.27  0.74  0.22  1.0
  W  W6  1  0.54  0.26  0.83  1.0
  W  W7  1  0.54  0.26  0.6  1.0
  W  W8  1  0.81  0.0  0.83  1.0
  W  W9  1  0.27  0.26  0.42  1.0
  W  W10  1  0.27  0.26  0.22  1.0
  W  W11  1  0.53  0.0  0.42  1.0
  W  W12  1  0.28  0.0  0.83  1.0
  W  W13  1  0.28  0.0  0.6  1.0
  W  W14  1  0.54  0.74  0.83  1.0
  W  W15  1  0.54  0.74  0.6  1.0

data_TaW3
_symmetry_space_group_name_H-M   Pm
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   6.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TaW3
_chemical_formula_sum   'Ta4 W12'
_cell_volume   265.2
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.01  0.0  0.22  1.0
  Ta  Ta1  1  0.01  0.0  0.42  1.0
  Ta  Ta2  1  0.53  0.0  0.22  1.0
  Ta  Ta3  1  0.8  0.0  0.6  1.0
  W  W4  2  0.27  0.26  0.42  1.0
  W  W5  2  0.27  0.26  0.22  1.0
  W  W6  2  0.54  0.26  0.83  1.0
  W  W7  2  0.54  0.26  0.6  1.0
  W  W8  1  0.28  0.0  0.83  1.0
  W  W9  1  0.28  0.0  0.6  1.0
  W  W10  1  0.53  0.0  0.42  1.0
  W  W11  1  0.81  0.0  0.83  1.0

Ta Ta Ta Ta W W W W W W W W W W W W