data_NaBe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.4
_cell_length_b   9.4
_cell_length_c   9.4
_cell_angle_alpha   16.66
_cell_angle_beta   16.66
_cell_angle_gamma   16.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBe2Mo
_chemical_formula_sum   'Na1 Be2 Mo1'
_cell_volume   59.55
_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
  Na  Na3  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.0  0.0  0.14  1.0
  Be  Be1  1  0.0  0.0  0.67  1.0
  Mo  Mo2  1  0.0  0.0  0.9  1.0

data_NaBe2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.72
_cell_length_b   2.72
_cell_length_c   9.4
_cell_angle_alpha   90.0
_cell_angle_beta   99.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaBe2Mo
_chemical_formula_sum   'Na2 Be4 Mo2'
_cell_volume   119.1
_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
  Na  Na0  2  0.0  0.0  0.0  1.0
  Be  Be1  2  0.0  0.0  0.33  1.0
  Be  Be2  2  0.0  0.0  0.86  1.0
  Mo  Mo3  2  0.0  0.0  0.1  1.0

Na Be Be Mo