data_MgTa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.62
_cell_length_b   8.62
_cell_length_c   8.62
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTa2
_chemical_formula_sum   'Mg8 Ta16'
_cell_volume   452.34
_cell_formula_units_Z   8
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  0.03  0.03  0.15  1.0
  Mg  Mg1  1  0.15  0.15  0.15  1.0
  Mg  Mg2  1  0.03  0.15  0.03  1.0
  Mg  Mg3  1  0.15  0.03  0.03  1.0
  Mg  Mg4  1  0.2  0.2  0.08  1.0
  Mg  Mg5  1  0.08  0.08  0.08  1.0
  Mg  Mg6  1  0.2  0.08  0.2  1.0
  Mg  Mg7  1  0.08  0.2  0.2  1.0
  Ta  Ta8  1  0.52  0.57  0.57  1.0
  Ta  Ta9  1  0.57  0.52  0.57  1.0
  Ta  Ta10  1  0.52  0.52  0.52  1.0
  Ta  Ta11  1  0.57  0.57  0.52  1.0
  Ta  Ta12  1  0.14  0.14  0.72  1.0
  Ta  Ta13  1  0.56  0.14  0.14  1.0
  Ta  Ta14  1  0.14  0.56  0.14  1.0
  Ta  Ta15  1  0.14  0.72  0.14  1.0
  Ta  Ta16  1  0.72  0.14  0.14  1.0
  Ta  Ta17  1  0.14  0.14  0.56  1.0
  Ta  Ta18  1  0.09  0.09  0.52  1.0
  Ta  Ta19  1  0.67  0.09  0.09  1.0
  Ta  Ta20  1  0.09  0.67  0.09  1.0
  Ta  Ta21  1  0.09  0.52  0.09  1.0
  Ta  Ta22  1  0.52  0.09  0.09  1.0
  Ta  Ta23  1  0.09  0.09  0.67  1.0

data_MgTa2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.62
_cell_length_b   8.62
_cell_length_c   21.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgTa2
_chemical_formula_sum   'Mg24 Ta48'
_cell_volume   1357.01
_cell_formula_units_Z   24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.04  0.08  0.93  1.0
  Mg  Mg1  9  0.08  0.04  0.84  1.0
  Mg  Mg2  3  0.0  0.0  0.85  1.0
  Mg  Mg3  3  0.0  0.0  0.92  1.0
  Ta  Ta4  9  0.03  0.02  0.45  1.0
  Ta  Ta5  9  0.05  0.53  0.39  1.0
  Ta  Ta6  9  0.05  0.53  0.43  1.0
  Ta  Ta7  9  0.19  0.38  0.71  1.0
  Ta  Ta8  9  0.19  0.38  0.67  1.0
  Ta  Ta9  3  0.0  0.0  0.48  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta