data_BeB2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.02
_cell_length_c   4.11
_cell_angle_alpha   90.0
_cell_angle_beta   111.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeB2Mo
_chemical_formula_sum   'Be1 B2 Mo1'
_cell_volume   36.33
_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  Be2  1  0.57  0.0  0.23  1.0
  B  B0  1  0.61  0.0  0.01  1.0
  B  B1  1  0.09  0.51  0.85  1.0
  Mo  Mo3  1  0.19  0.51  0.64  1.0

data_BeB2Mo
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.14
_cell_length_b   3.02
_cell_length_c   4.11
_cell_angle_alpha   90.0
_cell_angle_beta   111.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BeB2Mo
_chemical_formula_sum   'Be1 B2 Mo1'
_cell_volume   36.33
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.57  0.0  0.23  1.0
  B  B1  1  0.09  0.5  0.85  1.0
  B  B2  1  0.61  0.0  0.01  1.0
  Mo  Mo3  1  0.19  0.5  0.64  1.0

Be B B Mo
Be B B Mo 0 1 o o o 2 3 o o o 