data_BeCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   5.6
_cell_angle_alpha   106.98
_cell_angle_beta   106.98
_cell_angle_gamma   31.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCu
_chemical_formula_sum   'Be3 Cu3'
_cell_volume   59.6
_cell_formula_units_Z   3
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  0.96  0.0  0.16  1.0
  Be  Be1  1  0.4  0.0  0.82  1.0
  Be  Be2  1  0.92  0.0  0.4  1.0
  Cu  Cu3  1  0.9  0.0  0.64  1.0
  Cu  Cu4  1  0.5  0.0  0.01  1.0
  Cu  Cu5  1  0.63  0.0  0.1  1.0

data_BeCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.53
_cell_length_b   4.59
_cell_length_c   5.6
_cell_angle_alpha   106.98
_cell_angle_beta   90.0
_cell_angle_gamma   105.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCu
_chemical_formula_sum   'Be3 Cu3'
_cell_volume   59.6
_cell_formula_units_Z   3
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  0.04  0.84  1.0
  Be  Be1  1  0.0  0.08  0.6  1.0
  Be  Be2  1  0.0  0.6  0.18  1.0
  Cu  Cu3  1  0.0  0.1  0.36  1.0
  Cu  Cu4  1  0.0  0.37  0.9  1.0
  Cu  Cu5  1  0.0  0.5  0.99  1.0

Be Be Be Cu Cu Cu
Be Be Be Cu Cu Cu 0 5 o o o 0 2 o o o 1 4 o o + 2 3 o o o 4 5 o o o 