data_Mg5Ta4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.42
_cell_length_b   8.42
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Ta4
_chemical_formula_sum   'Mg10 Ta8'
_cell_volume   355.15
_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
  Mg  Mg0  1  0.65  0.59  0.33  1.0
  Mg  Mg1  1  0.12  0.0  0.33  1.0
  Mg  Mg2  1  0.44  0.7  0.33  1.0
  Mg  Mg3  1  0.56  0.7  0.44  1.0
  Mg  Mg4  1  0.3  0.0  0.44  1.0
  Mg  Mg5  1  0.35  0.59  0.44  1.0
  Mg  Mg6  1  0.0  0.86  0.89  1.0
  Mg  Mg7  1  0.21  0.43  0.0  1.0
  Mg  Mg8  1  0.21  0.43  0.89  1.0
  Mg  Mg9  1  0.0  0.86  0.0  1.0
  Ta  Ta10  1  0.0  0.0  0.89  1.0
  Ta  Ta11  1  0.0  0.0  0.0  1.0
  Ta  Ta12  1  0.19  0.06  0.33  1.0
  Ta  Ta13  1  0.05  0.0  0.33  1.0
  Ta  Ta14  1  0.98  0.24  0.33  1.0
  Ta  Ta15  1  0.02  0.24  0.44  1.0
  Ta  Ta16  1  0.37  0.0  0.44  1.0
  Ta  Ta17  1  0.81  0.06  0.44  1.0

data_Mg5Ta4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.78
_cell_length_b   8.42
_cell_length_c   8.42
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Ta4
_chemical_formula_sum   'Mg10 Ta8'
_cell_volume   355.15
_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
  Mg  Mg0  1  -0.0  0.21  0.43  1.0
  Mg  Mg1  1  -0.0  0.0  0.86  1.0
  Mg  Mg2  1  0.33  0.12  0.0  1.0
  Mg  Mg3  1  0.33  0.44  0.7  1.0
  Mg  Mg4  1  0.33  0.65  0.59  1.0
  Mg  Mg5  1  0.44  0.3  0.0  1.0
  Mg  Mg6  1  0.44  0.35  0.59  1.0
  Mg  Mg7  1  0.44  0.56  0.7  1.0
  Mg  Mg8  1  0.89  0.0  0.86  1.0
  Mg  Mg9  1  0.89  0.21  0.43  1.0
  Ta  Ta10  1  0.0  0.0  0.0  1.0
  Ta  Ta11  1  0.33  0.05  0.0  1.0
  Ta  Ta12  1  0.33  0.19  0.06  1.0
  Ta  Ta13  1  0.33  0.98  0.24  1.0
  Ta  Ta14  1  0.44  0.02  0.24  1.0
  Ta  Ta15  1  0.44  0.37  0.0  1.0
  Ta  Ta16  1  0.44  0.81  0.06  1.0
  Ta  Ta17  1  0.89  0.0  0.0  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ta Ta Ta Ta Ta Ta Ta Ta
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ta Ta Ta Ta Ta Ta Ta Ta 0 3 o o o 1 13 o o o 1 12 o o o 2 5 o o o 2 3 o o o 4 16 o o o 6 9 o o + 7 8 o o - 10 11 o o + 14 15 + o o 14 17 o o o 15 17 - o o 