data_Ta4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   50.28
_cell_angle_beta   50.28
_cell_angle_gamma   50.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta4Mo
_chemical_formula_sum   'Ta4 Mo1'
_cell_volume   88.41
_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  Ta1  1  0.0  0.0  0.49  1.0
  Ta  Ta2  1  0.0  0.0  0.6  1.0
  Ta  Ta3  1  0.0  0.0  0.66  1.0
  Ta  Ta4  1  0.0  0.0  0.77  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0

data_Ta4Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.03
_cell_length_b   4.63
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   119.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta4Mo
_chemical_formula_sum   'Ta8 Mo2'
_cell_volume   176.82
_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  0.77  1.0
  Ta  Ta1  2  0.0  0.0  0.6  1.0
  Ta  Ta2  2  0.0  0.0  0.66  1.0
  Ta  Ta3  2  0.0  0.0  0.49  1.0
  Mo  Mo4  2  0.0  0.0  0.0  1.0

Ta Ta Ta Ta Mo
Ta Ta Ta Ta Mo 0 1 o o o 1 2 o o o 2 3 o o o 3 4 o o + 