data_ScZnSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.66
_cell_length_b   8.66
_cell_length_c   8.66
_cell_angle_alpha   20.23
_cell_angle_beta   20.23
_cell_angle_gamma   20.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScZnSi2
_chemical_formula_sum   'Sc1 Zn1 Si2'
_cell_volume   68.0
_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
  Zn  Zn3  1  0.0  0.0  0.72  1.0
  Si  Si1  1  0.0  0.0  0.26  1.0
  Si  Si2  1  0.0  0.0  0.19  1.0

data_ScZnSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.27
_cell_length_b   3.04
_cell_length_c   8.66
_cell_angle_alpha   90.0
_cell_angle_beta   101.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScZnSi2
_chemical_formula_sum   'Sc2 Zn2 Si4'
_cell_volume   136.0
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Zn  Zn1  2  0.0  0.0  0.28  1.0
  Si  Si2  2  0.0  0.0  0.74  1.0
  Si  Si3  2  0.0  0.0  0.81  1.0

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