data_BeCuB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   4.74
_cell_angle_alpha   106.39
_cell_angle_beta   106.39
_cell_angle_gamma   59.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCuB2
_chemical_formula_sum   'Be1 Cu1 B2'
_cell_volume   33.9
_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  Be2  1  0.8  0.0  0.74  1.0
  Cu  Cu3  1  0.53  0.0  0.99  1.0
  B  B0  1  0.52  0.0  0.67  1.0
  B  B1  1  0.11  0.0  0.79  1.0

data_BeCuB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   2.96
_cell_length_c   4.74
_cell_angle_alpha   106.39
_cell_angle_beta   90.0
_cell_angle_gamma   119.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCuB2
_chemical_formula_sum   'Be1 Cu1 B2'
_cell_volume   33.9
_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  0.2  0.26  1.0
  Cu  Cu1  1  0.0  0.47  0.01  1.0
  B  B2  1  0.0  0.48  0.33  1.0
  B  B3  1  0.0  0.89  0.21  1.0

Be Cu B B