data_BeCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   4.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCu
_chemical_formula_sum   'Be3 Cu3'
_cell_volume   79.43
_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  0.0  0.0  1.0
  Be  Be1  1  0.0  0.14  0.17  1.0
  Be  Be2  1  0.14  0.0  0.17  1.0
  Cu  Cu3  1  0.0  0.0  0.17  1.0
  Cu  Cu4  1  0.14  0.0  0.0  1.0
  Cu  Cu5  1  0.0  0.14  0.0  1.0

data_BeCu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   4.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeCu
_chemical_formula_sum   'Be6 Cu6'
_cell_volume   158.86
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.07  0.07  0.17  1.0
  Be  Be1  2  0.0  0.0  0.0  1.0
  Cu  Cu2  4  0.07  0.07  0.0  1.0
  Cu  Cu3  2  0.0  0.0  0.17  1.0

Be Be Be Cu Cu Cu