data_Be2NbCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67
_cell_length_b   3.67
_cell_length_c   4.6
_cell_angle_alpha   112.79
_cell_angle_beta   112.79
_cell_angle_gamma   55.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2NbCu
_chemical_formula_sum   'Be2 Nb1 Cu1'
_cell_volume   45.87
_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  0.4  0.0  0.55  1.0
  Be  Be1  1  0.09  0.0  0.59  1.0
  Nb  Nb3  1  0.25  0.0  0.07  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0

data_Be2NbCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   3.67
_cell_length_c   4.6
_cell_angle_alpha   112.79
_cell_angle_beta   90.0
_cell_angle_gamma   117.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2NbCu
_chemical_formula_sum   'Be2 Nb1 Cu1'
_cell_volume   45.87
_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  0.6  0.45  1.0
  Be  Be1  1  0.0  0.91  0.41  1.0
  Nb  Nb2  1  0.0  0.75  0.93  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

Be Be Nb Cu
Be Be Nb Cu 0 1 o o o 2 3 o o o 