data_MgZr2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   5.77
_cell_angle_alpha   147.64
_cell_angle_beta   131.2
_cell_angle_gamma   59.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Fe
_chemical_formula_sum   'Mg1 Zr2 Fe1'
_cell_volume   76.52
_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  0.0  0.0  0.09  1.0
  Zr  Zr2  1  0.61  0.0  0.03  1.0
  Zr  Zr3  1  0.0  0.0  0.95  1.0
  Fe  Fe0  1  0.61  0.0  0.92  1.0

data_MgZr2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.76
_cell_length_c   5.77
_cell_angle_alpha   114.4
_cell_angle_beta   106.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Fe
_chemical_formula_sum   'Mg1 Zr2 Fe1'
_cell_volume   76.52
_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  0.09  0.09  1.0
  Zr  Zr1  1  0.0  0.03  0.43  1.0
  Zr  Zr2  1  0.0  0.95  0.95  1.0
  Fe  Fe3  1  0.0  0.92  0.32  1.0

Mg Zr Zr Fe