data_Li2CaCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   4.28
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaCo
_chemical_formula_sum   'Li2 Ca1 Co1'
_cell_volume   73.03
_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  0.51  0.14  0.94  1.0
  Li  Li3  1  0.51  0.14  0.72  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.0  0.0  0.83  1.0

data_Li2CaCo
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.28
_cell_length_b   3.01
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Li2CaCo
_chemical_formula_sum   'Li2 Ca1 Co1'
_cell_volume   73.03
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.14  0.5  0.72  1.0
  Li  Li1  1  0.14  0.5  0.94  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Co  Co3  1  0.0  0.0  0.83  1.0

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