data_Be2CrMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   2.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2CrMo
_chemical_formula_sum   'Be2 Cr1 Mo1'
_cell_volume   45.37
_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  0.24  0.17  0.25  1.0
  Be  Be1  1  0.24  0.83  0.25  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.47  0.0  0.0  1.0

data_Be2CrMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.5
_cell_length_b   4.42
_cell_length_c   4.42
_cell_angle_alpha   112.06
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2CrMo
_chemical_formula_sum   'Be2 Cr1 Mo1'
_cell_volume   45.37
_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  0.25  0.24  0.17  1.0
  Be  Be1  1  0.25  0.24  0.83  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.47  0.0  1.0

Be Be Cr Mo
Be Be Cr Mo 0 2 o o o 1 3 o + o 