data_Ta3Mo5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3Mo5
_chemical_formula_sum   'Ta3 Mo5'
_cell_volume   133.03
_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  Ta5  1  0.27  0.0  0.86  1.0
  Ta  Ta6  1  0.27  0.27  0.17  1.0
  Ta  Ta7  1  0.0  0.27  0.86  1.0
  Mo  Mo0  1  0.0  0.0  0.04  1.0
  Mo  Mo1  1  0.27  0.0  0.59  1.0
  Mo  Mo2  1  0.0  0.0  0.2  1.0
  Mo  Mo3  1  0.27  0.27  0.03  1.0
  Mo  Mo4  1  0.0  0.27  0.59  1.0

data_Ta3Mo5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta3Mo5
_chemical_formula_sum   'Ta6 Mo10'
_cell_volume   266.06
_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  4  0.14  0.14  0.86  1.0
  Ta  Ta1  2  0.27  0.0  0.17  1.0
  Mo  Mo2  4  0.14  0.14  0.59  1.0
  Mo  Mo3  2  0.0  0.0  0.04  1.0
  Mo  Mo4  2  0.0  0.0  0.2  1.0
  Mo  Mo5  2  0.27  0.0  0.03  1.0

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