data_ScCo2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   4.05
_cell_angle_alpha   107.02
_cell_angle_beta   107.02
_cell_angle_gamma   37.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCo2Si
_chemical_formula_sum   'Sc1 Co2 Si1'
_cell_volume   51.9
_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  Sc2  1  0.77  0.0  0.06  1.0
  Co  Co0  1  0.07  0.0  0.24  1.0
  Co  Co1  1  0.35  0.0  0.78  1.0
  Si  Si3  1  0.29  0.0  0.71  1.0

data_ScCo2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.05
_cell_length_c   4.7
_cell_angle_alpha   107.02
_cell_angle_beta   108.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCo2Si
_chemical_formula_sum   'Sc1 Co2 Si1'
_cell_volume   51.9
_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  0.06  0.77  1.0
  Co  Co1  1  0.0  0.24  0.07  1.0
  Co  Co2  1  0.0  0.78  0.35  1.0
  Si  Si3  1  0.0  0.71  0.29  1.0

Sc Co Co Si
Sc Co Co Si 0 1 + o o 2 3 o o o 