data_Be2NbMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   4.42
_cell_angle_alpha   128.66
_cell_angle_beta   128.66
_cell_angle_gamma   75.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2NbMo
_chemical_formula_sum   'Be2 Nb1 Mo1'
_cell_volume   51.27
_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  0.92  0.0  0.75  1.0
  Be  Be1  1  0.0  0.92  0.75  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.0  0.49  1.0

data_Be2NbMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   4.42
_cell_angle_alpha   90.0
_cell_angle_beta   127.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Be2NbMo
_chemical_formula_sum   'Be4 Nb2 Mo2'
_cell_volume   102.54
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.21  0.04  0.17  1.0
  Nb  Nb1  2  0.0  0.0  0.0  1.0
  Mo  Mo2  2  0.01  0.5  0.51  1.0

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