data_Mg2TaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   2.73
_cell_angle_alpha   98.34
_cell_angle_beta   98.34
_cell_angle_gamma   121.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TaFe
_chemical_formula_sum   'Mg2 Ta1 Fe1'
_cell_volume   66.34
_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  Mg1  1  0.93  0.39  0.3  1.0
  Mg  Mg2  1  0.93  0.61  0.3  1.0
  Ta  Ta3  1  0.67  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Mg2TaFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   5.22
_cell_length_c   5.47
_cell_angle_alpha   114.99
_cell_angle_beta   98.34
_cell_angle_gamma   102.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TaFe
_chemical_formula_sum   'Mg2 Ta1 Fe1'
_cell_volume   66.34
_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  0.69  0.39  0.32  1.0
  Mg  Mg1  1  0.91  0.61  0.54  1.0
  Ta  Ta2  1  0.0  0.0  0.67  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Mg Mg Ta Fe
Mg Mg Ta Fe 0 1 o o o 0 2 o o o 2 3 + o o 