data_ScZnIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   135.44
_cell_angle_beta   134.13
_cell_angle_gamma   65.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScZnIn2
_chemical_formula_sum   'Sc1 Zn1 In2'
_cell_volume   86.09
_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  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.0  0.0  0.68  1.0
  In  In0  1  0.0  0.17  0.29  1.0
  In  In1  1  0.11  0.0  0.39  1.0

data_ScZnIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.23
_cell_length_b   4.35
_cell_length_c   5.58
_cell_angle_alpha   112.94
_cell_angle_beta   112.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScZnIn2
_chemical_formula_sum   'Sc1 Zn1 In2'
_cell_volume   86.09
_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  Zn1  1  0.0  0.68  0.68  1.0
  In  In2  1  0.0  0.39  0.27  1.0
  In  In3  1  0.83  0.12  0.12  1.0

Sc Zn In In
Sc Zn In In 0 2 o o o 0 1 o o - 1 3 o o o 2 3 o o o 