data_MgZrFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   136.78
_cell_angle_beta   136.78
_cell_angle_gamma   62.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrFe2
_chemical_formula_sum   'Mg1 Zr1 Fe2'
_cell_volume   62.4
_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
  Zr  Zr3  1  0.89  0.0  0.19  1.0
  Fe  Fe0  1  0.0  0.0  0.38  1.0
  Fe  Fe1  1  0.0  0.89  0.19  1.0

data_MgZrFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   3.78
_cell_length_c   5.13
_cell_angle_alpha   111.61
_cell_angle_beta   111.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrFe2
_chemical_formula_sum   'Mg1 Zr1 Fe2'
_cell_volume   62.4
_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
  Zr  Zr1  1  0.81  0.0  0.7  1.0
  Fe  Fe2  1  0.62  0.0  0.62  1.0
  Fe  Fe3  1  0.7  0.89  0.7  1.0

Mg Zr Fe Fe
Mg Zr Fe Fe 0 1 - o o 0 3 o - o 1 3 + - o 1 2 + o o 2 3 o - o 