data_BeNbRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNbRe2
_chemical_formula_sum   'Be1 Nb1 Re2'
_cell_volume   56.67
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.0  0.05  1.0
  Re  Re2  1  0.59  0.0  0.31  1.0
  Re  Re3  1  0.59  0.0  0.78  1.0

data_BeNbRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNbRe2
_chemical_formula_sum   'Be1 Nb1 Re2'
_cell_volume   56.67
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.0  0.05  1.0
  Re  Re2  1  0.59  0.0  0.31  1.0
  Re  Re3  1  0.59  0.0  0.78  1.0

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