data_Ta3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.97
_cell_length_b   9.97
_cell_length_c   9.97
_cell_angle_alpha   157.62
_cell_angle_beta   157.62
_cell_angle_gamma   31.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3Mo
_chemical_formula_sum   'Ta6 Mo2'
_cell_volume   143.44
_cell_formula_units_Z   2
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  Ta2  1  0.0  0.93  0.0  1.0
  Ta  Ta3  1  0.93  0.0  0.0  1.0
  Ta  Ta4  1  0.0  0.93  0.79  1.0
  Ta  Ta5  1  0.93  0.0  0.79  1.0
  Ta  Ta6  1  0.0  0.0  0.39  1.0
  Ta  Ta7  1  0.0  0.0  0.78  1.0
  Mo  Mo0  1  0.0  0.0  0.19  1.0
  Mo  Mo1  1  0.0  0.0  0.98  1.0

data_Ta3Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   9.97
_cell_angle_alpha   90.0
_cell_angle_beta   105.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta3Mo
_chemical_formula_sum   'Ta12 Mo4'
_cell_volume   286.88
_cell_formula_units_Z   4
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  4  0.03  0.97  0.07  1.0
  Ta  Ta1  4  0.33  0.47  0.86  1.0
  Ta  Ta2  2  0.28  0.5  0.78  1.0
  Ta  Ta3  2  0.39  0.0  0.39  1.0
  Mo  Mo4  2  0.19  0.0  0.19  1.0
  Mo  Mo5  2  0.48  0.5  0.98  1.0

Ta Ta Ta Ta Ta Ta Mo Mo
Ta Ta Ta Ta Ta Ta Mo Mo 0 1 - + o 0 6 o + o 0 7 o + - 1 6 + o o 1 7 + o - 2 3 - + o 2 5 o + o 3 5 + o o 4 6 o o o 