data_Li2ZrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   140.06
_cell_angle_beta   120.85
_cell_angle_gamma   73.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrFe
_chemical_formula_sum   'Li2 Zr1 Fe1'
_cell_volume   61.88
_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
  Li  Li1  1  0.66  0.0  0.09  1.0
  Li  Li2  1  0.0  0.0  0.93  1.0
  Zr  Zr3  1  0.66  0.0  0.69  1.0
  Fe  Fe0  1  0.0  0.0  0.95  1.0

data_Li2ZrFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.8
_cell_length_c   4.86
_cell_angle_alpha   119.57
_cell_angle_beta   109.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrFe
_chemical_formula_sum   'Li2 Zr1 Fe1'
_cell_volume   61.88
_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
  Li  Li0  1  0.07  0.07  0.07  1.0
  Li  Li1  1  0.57  0.91  0.57  1.0
  Zr  Zr2  1  0.97  0.31  0.97  1.0
  Fe  Fe3  1  0.05  0.05  0.05  1.0

Li Li Zr Fe