data_ScCo2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   4.18
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   105.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCo2Si
_chemical_formula_sum   'Sc1 Co2 Si1'
_cell_volume   53.5
_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  0.81  0.09  0.23  1.0
  Co  Co0  1  0.12  0.09  0.39  1.0
  Co  Co1  1  0.01  0.0  0.95  1.0
  Si  Si3  1  0.33  0.0  0.48  1.0

data_ScCo2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.18
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   105.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCo2Si
_chemical_formula_sum   'Sc1 Co2 Si1'
_cell_volume   53.5
_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  0.81  0.09  0.23  1.0
  Co  Co1  1  0.01  0.0  0.95  1.0
  Co  Co2  1  0.12  0.09  0.39  1.0
  Si  Si3  1  0.33  0.0  0.48  1.0

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