data_LiBe2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   4.25
_cell_angle_alpha   99.1
_cell_angle_beta   99.1
_cell_angle_gamma   33.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBe2Cu
_chemical_formula_sum   'Li1 Be2 Cu1'
_cell_volume   41.25
_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  0.42  0.0  0.06  1.0
  Be  Be1  1  0.97  0.0  0.14  1.0
  Cu  Cu2  1  0.69  0.0  0.1  1.0

data_LiBe2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.43
_cell_length_b   4.22
_cell_length_c   4.25
_cell_angle_alpha   99.1
_cell_angle_beta   90.0
_cell_angle_gamma   106.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBe2Cu
_chemical_formula_sum   'Li1 Be2 Cu1'
_cell_volume   41.25
_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  0.03  0.86  1.0
  Be  Be2  1  0.0  0.58  0.94  1.0
  Cu  Cu3  1  0.0  0.31  0.9  1.0

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