data_Ta3Mo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   95.04
_cell_angle_beta   95.04
_cell_angle_gamma   50.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3Mo4
_chemical_formula_sum   'Ta3 Mo4'
_cell_volume   117.16
_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  Ta4  1  0.08  0.0  0.1  1.0
  Ta  Ta5  1  0.41  0.0  0.49  1.0
  Ta  Ta6  1  0.66  0.0  0.73  1.0
  Mo  Mo0  1  0.63  0.0  0.02  1.0
  Mo  Mo1  1  0.47  0.0  0.53  1.0
  Mo  Mo2  1  0.8  0.0  0.79  1.0
  Mo  Mo3  1  0.07  0.0  0.29  1.0

data_Ta3Mo4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.56
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   95.04
_cell_angle_beta   90.0
_cell_angle_gamma   115.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3Mo4
_chemical_formula_sum   'Ta3 Mo4'
_cell_volume   117.16
_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  Ta0  1  0.0  0.34  0.27  1.0
  Ta  Ta1  1  0.0  0.59  0.51  1.0
  Ta  Ta2  1  0.0  0.92  0.9  1.0
  Mo  Mo3  1  0.0  0.2  0.21  1.0
  Mo  Mo4  1  0.0  0.37  0.98  1.0
  Mo  Mo5  1  0.0  0.53  0.47  1.0
  Mo  Mo6  1  0.0  0.93  0.71  1.0

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