data_BeCu2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   4.44
_cell_length_c   4.44
_cell_angle_alpha   33.33
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCu2B
_chemical_formula_sum   'Be1 Cu2 B1'
_cell_volume   37.27
_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  Be1  1  0.0  0.0  0.58  1.0
  Cu  Cu2  1  0.72  0.0  0.69  1.0
  Cu  Cu3  1  0.0  0.0  0.98  1.0
  B  B0  1  0.72  0.0  0.54  1.0

data_BeCu2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.54
_cell_length_b   3.45
_cell_length_c   4.44
_cell_angle_alpha   90.0
_cell_angle_beta   106.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCu2B
_chemical_formula_sum   'Be1 Cu2 B1'
_cell_volume   37.27
_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  0.42  0.0  0.42  1.0
  Cu  Cu1  1  0.02  0.0  0.02  1.0
  Cu  Cu2  1  0.31  0.72  0.31  1.0
  B  B3  1  0.46  0.72  0.46  1.0

Be Cu Cu B