data_Sc2ZnBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   3.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2ZnBr
_chemical_formula_sum   'Sc2 Zn1 Br1'
_cell_volume   81.85
_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  Sc1  1  0.66  0.09  0.61  1.0
  Sc  Sc2  1  0.66  0.91  0.61  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.32  0.0  0.0  1.0

data_Sc2ZnBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   97.87
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2ZnBr
_chemical_formula_sum   'Sc2 Zn1 Br1'
_cell_volume   81.85
_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  0.61  0.66  0.91  1.0
  Sc  Sc1  1  0.61  0.66  0.09  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.32  0.0  1.0

Sc Sc Zn Br