data_MgTa2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.6
_cell_angle_alpha   119.49
_cell_angle_beta   119.49
_cell_angle_gamma   90.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTa2Re
_chemical_formula_sum   'Mg1 Ta2 Re1'
_cell_volume   69.26
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.0  0.32  0.61  1.0
  Ta  Ta3  1  0.32  0.0  0.61  1.0
  Re  Re1  1  0.0  0.0  0.23  1.0

data_MgTa2Re
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.45
_cell_length_b   6.55
_cell_length_c   4.6
_cell_angle_alpha   90.0
_cell_angle_beta   134.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgTa2Re
_chemical_formula_sum   'Mg2 Ta4 Re2'
_cell_volume   138.51
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Ta  Ta1  4  0.34  0.34  0.39  1.0
  Re  Re2  2  0.0  0.0  0.77  1.0

Mg Ta Ta Re
Mg Ta Ta Re 0 3 o o o 1 3 o o o 2 3 o o o 