data_LiMnCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   4.36
_cell_angle_alpha   101.9
_cell_angle_beta   101.9
_cell_angle_gamma   34.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMnCo2
_chemical_formula_sum   'Li1 Mn1 Co2'
_cell_volume   46.61
_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
  Mn  Mn3  1  0.71  0.0  0.13  1.0
  Co  Co0  1  0.35  0.0  0.2  1.0
  Co  Co1  1  0.08  0.0  0.06  1.0

data_LiMnCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.61
_cell_length_b   4.36
_cell_length_c   4.38
_cell_angle_alpha   101.9
_cell_angle_beta   107.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMnCo2
_chemical_formula_sum   'Li1 Mn1 Co2'
_cell_volume   46.61
_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
  Mn  Mn1  1  0.0  0.13  0.71  1.0
  Co  Co2  1  0.0  0.06  0.08  1.0
  Co  Co3  1  0.0  0.2  0.35  1.0

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