data_BeSiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.37
_cell_length_b   8.37
_cell_length_c   8.37
_cell_angle_alpha   19.23
_cell_angle_beta   19.23
_cell_angle_gamma   19.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSiMo2
_chemical_formula_sum   'Be1 Si1 Mo2'
_cell_volume   55.5
_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  0.0  0.0  1.0
  Si  Si3  1  0.0  0.0  0.31  1.0
  Mo  Mo1  1  0.0  0.0  0.21  1.0
  Mo  Mo2  1  0.0  0.0  0.42  1.0

data_BeSiMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.84
_cell_length_b   2.79
_cell_length_c   8.37
_cell_angle_alpha   90.0
_cell_angle_beta   101.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeSiMo2
_chemical_formula_sum   'Be2 Si2 Mo4'
_cell_volume   111.01
_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
  Si  Si1  2  0.0  0.0  0.69  1.0
  Mo  Mo2  2  0.0  0.0  0.58  1.0
  Mo  Mo3  2  0.0  0.0  0.79  1.0

Be Si Mo Mo
Be Si Mo Mo 0 2 o o o 1 2 o o o 1 3 o o o 