data_BeBMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   3.94
_cell_angle_alpha   115.46
_cell_angle_beta   115.46
_cell_angle_gamma   98.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeBMo2
_chemical_formula_sum   'Be1 B1 Mo2'
_cell_volume   45.66
_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  Be1  1  0.0  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.58  1.0
  Mo  Mo2  1  0.1  0.0  0.29  1.0
  Mo  Mo3  1  0.0  0.1  0.29  1.0

data_BeBMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.16
_cell_length_b   5.95
_cell_length_c   3.94
_cell_angle_alpha   90.0
_cell_angle_beta   130.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeBMo2
_chemical_formula_sum   'Be2 B2 Mo4'
_cell_volume   91.32
_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  2  0.0  0.0  0.0  1.0
  B  B1  2  0.42  0.0  0.42  1.0
  Mo  Mo2  4  0.26  0.45  0.71  1.0

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