data_Be2NbMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   39.67
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2NbMo
_chemical_formula_sum   'Be2 Nb1 Mo1'
_cell_volume   49.62
_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  0.68  0.0  0.68  1.0
  Be  Be1  1  0.0  0.0  0.89  1.0
  Nb  Nb3  1  0.0  0.0  0.38  1.0
  Mo  Mo2  1  0.68  0.0  0.15  1.0

data_Be2NbMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   3.37
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   109.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2NbMo
_chemical_formula_sum   'Be2 Nb1 Mo1'
_cell_volume   49.62
_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  0.11  0.0  0.11  1.0
  Be  Be1  1  0.32  0.68  0.32  1.0
  Nb  Nb2  1  0.62  0.0  0.62  1.0
  Mo  Mo3  1  0.85  0.68  0.85  1.0

Be Be Nb Mo
Be Be Nb Mo 0 1 + o o 0 2 + o o 1 3 - o + 2 3 - o o 