data_NaBe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   2.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBe2Mo
_chemical_formula_sum   'Na1 Be2 Mo1'
_cell_volume   53.54
_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  0.62  0.67  0.24  1.0
  Be  Be1  1  0.62  0.33  0.24  1.0
  Mo  Mo2  1  0.23  0.0  0.0  1.0

data_NaBe2Mo
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.48
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NaBe2Mo
_chemical_formula_sum   'Na1 Be2 Mo1'
_cell_volume   53.56
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Be  Be1  2  0.24  0.33  0.62  1.0
  Mo  Mo2  1  0.0  0.0  0.23  1.0

Na Be Be Mo
Na Be Be Mo 0 3 o o o 1 2 o o o 