data_LiCaCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   5.32
_cell_angle_alpha   97.54
_cell_angle_beta   97.54
_cell_angle_gamma   35.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaCo2
_chemical_formula_sum   'Li1 Ca1 Co2'
_cell_volume   61.55
_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  Li3  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.91  0.0  0.64  1.0
  Co  Co1  1  0.24  0.0  0.9  1.0
  Co  Co2  1  0.58  0.0  0.37  1.0

data_LiCaCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.49
_cell_length_c   5.32
_cell_angle_alpha   97.54
_cell_angle_beta   90.0
_cell_angle_gamma   107.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaCo2
_chemical_formula_sum   'Li1 Ca1 Co2'
_cell_volume   61.55
_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
  Ca  Ca1  1  0.0  0.09  0.36  1.0
  Co  Co2  1  0.0  0.42  0.63  1.0
  Co  Co3  1  0.0  0.76  0.1  1.0

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