data_Be2FeMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.07
_cell_angle_alpha   112.91
_cell_angle_beta   112.91
_cell_angle_gamma   36.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2FeMo
_chemical_formula_sum   'Be2 Fe1 Mo1'
_cell_volume   44.55
_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  0.88  0.0  0.82  1.0
  Be  Be1  1  0.96  0.0  0.89  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.42  0.0  0.86  1.0

data_Be2FeMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   4.07
_cell_length_c   4.48
_cell_angle_alpha   112.91
_cell_angle_beta   108.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2FeMo
_chemical_formula_sum   'Be2 Fe1 Mo1'
_cell_volume   44.55
_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  0.82  0.88  1.0
  Be  Be1  1  0.0  0.89  0.96  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.86  0.42  1.0

Be Be Fe Mo