data_LiBeCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.56
_cell_length_b   3.16
_cell_length_c   5.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBeCu2
_chemical_formula_sum   'Li1 Be1 Cu2'
_cell_volume   44.3
_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
  Li  Li3  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.0  0.0  0.74  1.0
  Cu  Cu1  1  0.28  0.58  0.98  1.0
  Cu  Cu2  1  0.28  0.58  0.5  1.0

data_LiBeCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.56
_cell_length_b   3.16
_cell_length_c   5.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBeCu2
_chemical_formula_sum   'Li1 Be1 Cu2'
_cell_volume   44.3
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.0  0.0  0.74  1.0
  Cu  Cu2  1  0.28  0.58  0.5  1.0
  Cu  Cu3  1  0.28  0.58  0.98  1.0

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