data_TaB2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   33.43
_cell_angle_beta   33.43
_cell_angle_gamma   33.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaB2Mo
_chemical_formula_sum   'Ta1 B2 Mo1'
_cell_volume   46.52
_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
  Ta  Ta3  1  0.0  0.0  0.87  1.0
  B  B0  1  0.0  0.0  0.98  1.0
  B  B1  1  0.0  0.0  0.76  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0

data_TaB2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.54
_cell_length_b   3.2
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   109.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaB2Mo
_chemical_formula_sum   'Ta2 B4 Mo2'
_cell_volume   93.04
_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
  Ta  Ta0  2  0.0  0.0  0.13  1.0
  B  B1  2  0.0  0.0  0.24  1.0
  B  B2  2  0.0  0.0  0.02  1.0
  Mo  Mo3  2  0.0  0.0  0.0  1.0

Ta B B Mo
Ta B B Mo 0 2 o o o 0 1 o o o 1 3 o o + 