data_TiAlMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   143.49
_cell_angle_beta   129.95
_cell_angle_gamma   63.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlMo2
_chemical_formula_sum   'Ti1 Al1 Mo2'
_cell_volume   63.37
_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  0.0  0.0  0.42  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.63  0.0  0.26  1.0
  Mo  Mo2  1  0.0  0.2  0.16  1.0

data_TiAlMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   4.4
_cell_length_c   5.2
_cell_angle_alpha   115.02
_cell_angle_beta   108.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlMo2
_chemical_formula_sum   'Ti1 Al1 Mo2'
_cell_volume   63.37
_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  0.58  0.58  0.58  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.37  0.74  0.37  1.0
  Mo  Mo3  1  0.84  0.04  0.04  1.0

Ti Al Mo Mo
Ti Al Mo Mo 0 2 - o o 1 3 o o o 