data_MgZrFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   4.38
_cell_angle_alpha   112.74
_cell_angle_beta   112.74
_cell_angle_gamma   34.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrFe2
_chemical_formula_sum   'Mg1 Zr1 Fe2'
_cell_volume   63.2
_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  0.3  0.0  0.12  1.0
  Zr  Zr3  1  0.03  0.0  0.93  1.0
  Fe  Fe0  1  0.0  0.0  0.91  1.0
  Fe  Fe1  1  0.41  0.0  0.05  1.0

data_MgZrFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.38
_cell_length_c   5.27
_cell_angle_alpha   112.74
_cell_angle_beta   107.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrFe2
_chemical_formula_sum   'Mg1 Zr1 Fe2'
_cell_volume   63.2
_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  0.12  0.3  1.0
  Zr  Zr1  1  0.0  0.93  0.03  1.0
  Fe  Fe2  1  0.0  0.05  0.41  1.0
  Fe  Fe3  1  0.0  0.91  0.0  1.0

Mg Zr Fe Fe