data_TaBeRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   2.73
_cell_angle_alpha   102.09
_cell_angle_beta   102.09
_cell_angle_gamma   116.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBeRe2
_chemical_formula_sum   'Ta1 Be1 Re2'
_cell_volume   58.86
_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  Ta3  1  0.7  0.0  0.0  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.8  0.18  0.25  1.0
  Re  Re2  1  0.8  0.82  0.25  1.0

data_TaBeRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.98
_cell_length_c   5.13
_cell_angle_alpha   117.0
_cell_angle_beta   102.09
_cell_angle_gamma   96.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBeRe2
_chemical_formula_sum   'Ta1 Be1 Re2'
_cell_volume   58.86
_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  0.0  0.0  0.7  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.07  0.82  0.62  1.0
  Re  Re3  1  0.43  0.18  0.99  1.0

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