data_ScAlCO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.27
_cell_length_c   10.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAlCO
_chemical_formula_sum   'Sc2 Al2 C2 O2'
_cell_volume   94.53
_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  0.63  0.94  0.21  1.0
  Sc  Sc1  1  0.0  0.89  0.11  1.0
  Al  Al2  1  0.0  0.0  0.32  1.0
  Al  Al3  1  0.0  0.0  0.21  1.0
  C  C4  1  0.0  0.89  0.62  1.0
  C  C5  1  0.63  0.94  0.52  1.0
  O  O6  1  0.0  0.0  0.12  1.0
  O  O7  1  0.0  0.0  0.01  1.0

data_ScAlCO
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   3.27
_cell_length_c   10.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAlCO
_chemical_formula_sum   'Sc2 Al2 C2 O2'
_cell_volume   94.53
_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  0.89  0.11  1.0
  Sc  Sc1  1  0.63  0.94  0.21  1.0
  Al  Al2  1  0.0  0.0  0.21  1.0
  Al  Al3  1  0.0  0.0  0.32  1.0
  C  C4  1  0.0  0.89  0.62  1.0
  C  C5  1  0.63  0.94  0.52  1.0
  O  O6  1  0.0  0.0  0.01  1.0
  O  O7  1  0.0  0.0  0.12  1.0

Sc Sc Al Al C C O O