data_MgTaFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   5.24
_cell_angle_alpha   94.57
_cell_angle_beta   94.57
_cell_angle_gamma   34.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaFe2
_chemical_formula_sum   'Mg1 Ta1 Fe2'
_cell_volume   60.2
_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  Mg2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.12  0.0  0.61  1.0
  Fe  Fe0  1  0.38  0.0  0.35  1.0
  Fe  Fe1  1  0.86  0.0  0.87  1.0

data_MgTaFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.66
_cell_length_b   4.53
_cell_length_c   5.24
_cell_angle_alpha   94.57
_cell_angle_beta   90.0
_cell_angle_gamma   107.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaFe2
_chemical_formula_sum   'Mg1 Ta1 Fe2'
_cell_volume   60.2
_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  Ta1  1  0.0  0.88  0.39  1.0
  Fe  Fe2  1  0.0  0.14  0.13  1.0
  Fe  Fe3  1  0.0  0.62  0.65  1.0

Mg Ta Fe Fe