data_[Li1Zr1Fe2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Zr  1.3300  1.5500  0.8600
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.7644]
_cell_length_b [3.9986]
_cell_length_c [5.4476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [LiZrFe2]
_chemical_formula_sum '[Li1 Zr1 Fe2]'
_cell_volume [58.6672]
_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  0.9242  0.0000  0.4564  1
  Zr  Zr1  1  0.5197  0.5000  0.7699  1
  Fe  Fe2  1  0.0970  0.0000  0.0335  1
  Fe  Fe3  1  0.4590  0.5000  0.2402  1
]