data_BeRe2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   142.39
_cell_angle_beta   129.92
_cell_angle_gamma   64.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeRe2Sb
_chemical_formula_sum   'Be1 Re2 Sb1'
_cell_volume   59.87
_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  0.58  1.0
  Re  Re1  1  0.0  0.14  0.11  1.0
  Re  Re2  1  0.0  0.0  0.1  1.0
  Sb  Sb3  1  0.0  0.14  0.07  1.0

data_BeRe2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   4.28
_cell_length_c   5.06
_cell_angle_alpha   115.04
_cell_angle_beta   108.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeRe2Sb
_chemical_formula_sum   'Be1 Re2 Sb1'
_cell_volume   59.87
_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  0.42  0.42  0.42  1.0
  Re  Re1  1  0.89  0.03  0.03  1.0
  Re  Re2  1  0.9  0.9  0.9  1.0
  Sb  Sb3  1  0.93  0.07  0.07  1.0

Be Re Re Sb
Be Re Re Sb 0 3 o o + 0 1 o o + 0 2 o o o 1 3 o o o 1 2 o o o 