data_ScGa2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   5.03
_cell_angle_alpha   111.42
_cell_angle_beta   111.42
_cell_angle_gamma   55.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGa2Co
_chemical_formula_sum   'Sc1 Ga2 Co1'
_cell_volume   64.41
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.99  0.0  0.56  1.0
  Ga  Ga2  1  0.24  0.0  0.02  1.0
  Co  Co0  1  0.61  0.0  0.29  1.0

data_ScGa2Co
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   4.13
_cell_length_c   5.03
_cell_angle_alpha   111.42
_cell_angle_beta   90.0
_cell_angle_gamma   117.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGa2Co
_chemical_formula_sum   'Sc1 Ga2 Co1'
_cell_volume   64.41
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.0  0.01  0.44  1.0
  Ga  Ga2  1  0.0  0.76  0.98  1.0
  Co  Co3  1  0.0  0.39  0.71  1.0

Sc Ga Ga Co
Sc Ga Ga Co 0 2 o o o 1 3 o o o 2 3 o o o 