data_Mg3Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   87.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Ta
_chemical_formula_sum   'Mg6 Ta2'
_cell_volume   179.73
_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  0.37  0.58  0.67  1.0
  Mg  Mg1  1  0.37  0.42  0.22  1.0
  Mg  Mg2  1  0.89  0.02  0.67  1.0
  Mg  Mg3  1  0.84  0.98  0.22  1.0
  Mg  Mg4  1  0.84  0.02  0.67  1.0
  Mg  Mg5  1  0.89  0.98  0.22  1.0
  Ta  Ta6  1  0.37  0.5  0.22  1.0
  Ta  Ta7  1  0.37  0.5  0.67  1.0

data_Mg3Ta
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   4.89
_cell_length_b   6.06
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   Mg3Ta
_chemical_formula_sum   'Mg6 Ta2'
_cell_volume   179.85
_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, y, -z'
  4  '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  4  0.22  0.47  0.02  1.0
  Mg  Mg1  2  0.22  0.0  0.58  1.0
  Ta  Ta2  2  0.22  0.0  0.5  1.0

Mg Mg Mg Mg Mg Mg Ta Ta