data_LiZrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   141.44
_cell_angle_beta   141.44
_cell_angle_gamma   55.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrFe
_chemical_formula_sum   'Li1 Zr1 Fe1'
_cell_volume   48.0
_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  0.0  0.0  0.77  1.0
  Zr  Zr2  1  0.0  0.0  0.09  1.0
  Fe  Fe0  1  0.0  0.0  0.8  1.0

data_LiZrFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   117.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiZrFe
_chemical_formula_sum   'Li2 Zr2 Fe2'
_cell_volume   96.0
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.27  0.5  0.77  1.0
  Zr  Zr1  2  0.09  0.0  0.09  1.0
  Fe  Fe2  2  0.3  0.5  0.8  1.0

Li Zr Fe