data_ScCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   5.22
_cell_angle_alpha   105.06
_cell_angle_beta   105.06
_cell_angle_gamma   51.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCo2
_chemical_formula_sum   'Sc2 Co4'
_cell_volume   82.03
_cell_formula_units_Z   2
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
  Sc  Sc4  1  0.79  0.0  0.61  1.0
  Sc  Sc5  1  0.01  0.0  0.39  1.0
  Co  Co0  1  0.43  0.0  0.33  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Co  Co2  1  0.37  0.0  0.66  1.0
  Co  Co3  1  0.25  0.0  0.5  1.0

data_ScCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   4.6
_cell_length_c   5.22
_cell_angle_alpha   105.06
_cell_angle_beta   90.0
_cell_angle_gamma   115.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCo2
_chemical_formula_sum   'Sc2 Co4'
_cell_volume   82.03
_cell_formula_units_Z   2
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
  Sc  Sc0  1  0.0  0.21  0.39  1.0
  Sc  Sc1  1  0.0  0.99  0.61  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  Co  Co3  1  0.0  0.57  0.67  1.0
  Co  Co4  1  0.0  0.63  0.34  1.0
  Co  Co5  1  0.0  0.75  0.5  1.0

Sc Sc Co Co Co Co
Sc Sc Co Co Co Co 0 2 o o o 0 4 o o o 0 1 + o o 0 3 + o + 1 5 o o o 1 3 o o o 2 5 o o o 2 3 o o o 4 5 o o o 