data_ZrScSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   42.49
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScSi2
_chemical_formula_sum   'Zr1 Sc1 Si2'
_cell_volume   71.58
_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
  Zr  Zr3  1  0.87  0.0  0.1  1.0
  Sc  Sc0  1  0.0  0.0  0.9  1.0
  Si  Si1  1  0.87  0.0  0.26  1.0
  Si  Si2  1  0.0  0.0  0.64  1.0

data_ZrScSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   3.86
_cell_length_c   5.33
_cell_angle_alpha   111.24
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScSi2
_chemical_formula_sum   'Zr1 Sc1 Si2'
_cell_volume   71.58
_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
  Zr  Zr0  1  0.13  0.1  0.1  1.0
  Sc  Sc1  1  0.0  0.9  0.9  1.0
  Si  Si2  1  0.0  0.64  0.64  1.0
  Si  Si3  1  0.13  0.26  0.26  1.0

Zr Sc Si Si