data_TiBeMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   138.68
_cell_angle_beta   126.69
_cell_angle_gamma   69.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeMo2
_chemical_formula_sum   'Ti1 Be1 Mo2'
_cell_volume   57.87
_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
  Ti  Ti3  1  0.7  0.0  0.94  1.0
  Be  Be0  1  0.0  0.0  0.96  1.0
  Mo  Mo1  1  0.0  0.16  0.94  1.0
  Mo  Mo2  1  0.0  0.0  0.96  1.0

data_TiBeMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   4.32
_cell_length_c   4.81
_cell_angle_alpha   116.66
_cell_angle_beta   110.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeMo2
_chemical_formula_sum   'Ti1 Be1 Mo2'
_cell_volume   57.87
_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
  Ti  Ti0  1  0.0  0.94  0.25  1.0
  Be  Be1  1  0.0  0.96  0.96  1.0
  Mo  Mo2  1  0.0  0.96  0.96  1.0
  Mo  Mo3  1  0.84  0.78  0.78  1.0

Ti Be Mo Mo 0 3 + o o 0 1 + o o 1 3 o o o 1 2 o o o 2 3 o o o 