data_BeCu2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   4.33
_cell_angle_alpha   129.02
_cell_angle_beta   129.02
_cell_angle_gamma   74.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCu2Re
_chemical_formula_sum   'Be1 Cu2 Re1'
_cell_volume   47.81
_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
  Cu  Cu1  1  0.86  0.0  0.72  1.0
  Cu  Cu2  1  0.0  0.0  0.44  1.0
  Re  Re3  1  0.0  0.86  0.72  1.0

data_BeCu2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   4.33
_cell_angle_alpha   115.49
_cell_angle_beta   115.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCu2Re
_chemical_formula_sum   'Be1 Cu2 Re1'
_cell_volume   47.81
_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  0.15  0.86  0.15  1.0
  Cu  Cu2  1  0.28  0.0  0.15  1.0
  Cu  Cu3  1  0.56  0.0  0.56  1.0

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