data_ScZnBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   7.14
_cell_angle_alpha   152.84
_cell_angle_beta   140.36
_cell_angle_gamma   48.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScZnBr2
_chemical_formula_sum   'Sc1 Zn1 Br2'
_cell_volume   105.58
_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
  Sc  Sc2  1  0.0  0.0  0.32  1.0
  Zn  Zn3  1  0.0  0.42  0.28  1.0
  Br  Br0  1  0.0  0.0  0.24  1.0
  Br  Br1  1  0.68  0.0  0.17  1.0

data_ScZnBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   4.84
_cell_length_c   7.14
_cell_angle_alpha   109.82
_cell_angle_beta   103.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScZnBr2
_chemical_formula_sum   'Sc1 Zn1 Br2'
_cell_volume   105.58
_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
  Sc  Sc0  1  0.0  0.32  0.32  1.0
  Zn  Zn1  1  0.58  0.86  0.86  1.0
  Br  Br2  1  0.0  0.17  0.49  1.0
  Br  Br3  1  0.0  0.24  0.24  1.0

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