data_ScZnSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   136.93
_cell_angle_beta   136.93
_cell_angle_gamma   62.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScZnSi2
_chemical_formula_sum   'Sc1 Zn1 Si2'
_cell_volume   63.4
_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  0.41  1.0
  Zn  Zn3  1  0.9  0.0  0.21  1.0
  Si  Si1  1  0.0  0.9  0.21  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_ScZnSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   5.16
_cell_angle_alpha   111.53
_cell_angle_beta   111.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScZnSi2
_chemical_formula_sum   'Sc1 Zn1 Si2'
_cell_volume   63.4
_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  0.59  0.0  0.59  1.0
  Zn  Zn1  1  0.79  0.0  0.69  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.69  0.9  0.69  1.0

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