data_Ta2ReW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   2.81
_cell_angle_alpha   100.34
_cell_angle_beta   100.34
_cell_angle_gamma   116.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2ReW
_chemical_formula_sum   'Ta2 Re1 W1'
_cell_volume   66.86
_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  0.92  0.74  0.32  1.0
  Ta  Ta2  1  0.92  0.26  0.32  1.0
  Re  Re0  1  0.8  0.0  0.0  1.0
  W  W3  1  0.0  0.0  0.0  1.0

data_Ta2ReW
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   116.28
_cell_angle_beta   100.34
_cell_angle_gamma   100.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2ReW
_chemical_formula_sum   'Ta2 Re1 W1'
_cell_volume   66.86
_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  0.32  0.92  0.26  1.0
  Ta  Ta1  1  0.32  0.92  0.74  1.0
  Re  Re2  1  -0.0  0.8  0.0  1.0
  W  W3  1  0.0  0.0  0.0  1.0

Ta Ta Re W
Ta Ta Re W 0 3 + + o 0 3 + + + 0 2 o + o 1 2 o o o 2 3 + o o 