data_Be3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   4.4
_cell_angle_alpha   147.88
_cell_angle_beta   63.71
_cell_angle_gamma   126.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be3Cu
_chemical_formula_sum   'Be3 Cu1'
_cell_volume   35.97
_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  0.89  0.93  1.0
  Be  Be1  1  0.22  0.85  0.95  1.0
  Be  Be2  1  0.0  0.0  0.35  1.0
  Cu  Cu3  1  0.22  0.0  0.37  1.0

data_Be3Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.43
_cell_length_b   3.95
_cell_length_c   4.4
_cell_angle_alpha   116.71
_cell_angle_beta   106.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be3Cu
_chemical_formula_sum   'Be3 Cu1'
_cell_volume   35.97
_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  0.35  0.35  0.35  1.0
  Be  Be1  1  0.93  0.04  0.04  1.0
  Be  Be2  1  0.95  0.1  0.32  1.0
  Cu  Cu3  1  0.37  0.37  0.58  1.0

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