data_LiZrCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   134.33
_cell_angle_beta   134.33
_cell_angle_gamma   66.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrCo2
_chemical_formula_sum   'Li1 Zr1 Co2'
_cell_volume   54.12
_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  Li2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.85  0.0  0.99  1.0
  Co  Co0  1  0.0  0.0  0.97  1.0
  Co  Co1  1  0.0  0.85  0.99  1.0

data_LiZrCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   4.75
_cell_angle_alpha   112.84
_cell_angle_beta   112.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrCo2
_chemical_formula_sum   'Li1 Zr1 Co2'
_cell_volume   54.12
_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  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.01  0.0  0.86  1.0
  Co  Co2  1  0.03  0.0  0.03  1.0
  Co  Co3  1  0.86  0.85  0.86  1.0

Li Zr Co Co
Li Zr Co Co 0 2 o o - 0 1 - o - 0 3 o - - 1 3 + - o 1 2 + o o 2 3 o - o 