data_TaAlRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   2.77
_cell_angle_alpha   102.48
_cell_angle_beta   102.48
_cell_angle_gamma   115.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAlRe2
_chemical_formula_sum   'Ta1 Al1 Re2'
_cell_volume   62.56
_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  Ta3  1  0.8  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.84  0.2  0.27  1.0
  Re  Re2  1  0.84  0.8  0.27  1.0

data_TaAlRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   5.15
_cell_length_c   5.22
_cell_angle_alpha   117.86
_cell_angle_beta   102.48
_cell_angle_gamma   95.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAlRe2
_chemical_formula_sum   'Ta1 Al1 Re2'
_cell_volume   62.56
_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  0.8  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.07  0.8  0.64  1.0
  Re  Re3  1  0.47  0.2  0.04  1.0

Ta Al Re Re
Ta Al Re Re 0 2 o o o 0 1 + o o 0 3 o - o 1 3 - - o 