data_MgTa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   4.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTa3
_chemical_formula_sum   'Mg2 Ta6'
_cell_volume   148.4
_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  0.44  0.21  1.0
  Mg  Mg1  1  0.98  0.72  0.63  1.0
  Ta  Ta2  1  0.45  0.84  0.21  1.0
  Ta  Ta3  1  0.98  0.48  0.21  1.0
  Ta  Ta4  1  0.5  0.84  0.21  1.0
  Ta  Ta5  1  0.47  0.32  0.63  1.0
  Ta  Ta6  1  0.0  0.67  0.63  1.0
  Ta  Ta7  1  0.53  0.32  0.63  1.0

data_MgTa3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.84
_cell_length_b   5.95
_cell_length_c   5.95
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgTa3
_chemical_formula_sum   'Mg2 Ta6'
_cell_volume   148.4
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.21  0.49  0.64  1.0
  Ta  Ta1  2  0.21  0.04  0.24  1.0
  Ta  Ta2  2  0.21  0.51  0.6  1.0
  Ta  Ta3  2  0.21  0.99  0.24  1.0

Mg Mg Ta Ta Ta Ta Ta Ta
Mg Mg Ta Ta Ta Ta Ta Ta 0 3 - o o 1 6 + o o 2 4 o o o 5 7 o o o 