data_BeRe2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   133.0
_cell_angle_beta   133.0
_cell_angle_gamma   68.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeRe2Ni
_chemical_formula_sum   'Be1 Re2 Ni1'
_cell_volume   50.11
_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
  Re  Re2  1  0.0  0.0  0.77  1.0
  Re  Re3  1  0.0  0.82  0.89  1.0
  Ni  Ni1  1  0.82  0.0  0.89  1.0

data_BeRe2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   4.57
_cell_angle_alpha   113.5
_cell_angle_beta   113.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeRe2Ni
_chemical_formula_sum   'Be1 Re2 Ni1'
_cell_volume   50.11
_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
  Re  Re1  1  0.23  0.0  0.23  1.0
  Re  Re2  1  0.94  0.82  0.94  1.0
  Ni  Ni3  1  0.11  0.0  0.94  1.0

Be Re Re Ni
Be Re Re Ni 0 3 - o - 0 2 o - - 0 1 o o - 1 3 - o o 1 2 o - o 