data_LiSc2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   121.9
_cell_angle_beta   118.94
_cell_angle_gamma   89.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Co
_chemical_formula_sum   'Li1 Sc2 Co1'
_cell_volume   66.43
_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  0.0  1.0
  Sc  Sc2  1  0.21  0.0  0.65  1.0
  Sc  Sc3  1  0.0  0.31  0.59  1.0
  Co  Co0  1  0.0  0.0  0.24  1.0

data_LiSc2Co
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.43
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   61.06
_cell_angle_beta   60.95
_cell_angle_gamma   60.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Co
_chemical_formula_sum   'Li1 Sc2 Co1'
_cell_volume   66.43
_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
  Sc  Sc1  1  0.0  0.79  0.65  1.0
  Sc  Sc2  1  0.31  0.0  0.28  1.0
  Co  Co3  1  0.0  0.0  0.24  1.0

Li Sc Sc Co
Li Sc Sc Co 0 3 o o o 1 3 o o o 1 2 o o o 2 3 o o o 