data_ScAgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.53
_cell_length_b   7.5
_cell_length_c   3.32
_cell_angle_alpha   77.79
_cell_angle_beta   76.73
_cell_angle_gamma   25.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAgBr
_chemical_formula_sum   'Sc1 Ag1 Br1'
_cell_volume   78.43
_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  0.29  0.39  0.58  1.0
  Ag  Ag0  1  0.29  0.39  0.59  1.0
  Br  Br1  1  0.29  0.39  0.11  1.0

data_ScAgBr
_symmetry_space_group_name_H-M   Imm2
_cell_length_a   3.32
_cell_length_b   14.28
_cell_length_c   3.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   44
_chemical_formula_structural   ScAgBr
_chemical_formula_sum   'Sc2 Ag2 Br2'
_cell_volume   157.0
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z+1/2'
  6  '-x+1/2, -y+1/2, z+1/2'
  7  '-x+1/2, y+1/2, z+1/2'
  8  'x+1/2, -y+1/2, z+1/2'
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  0.5  0.88  1.0
  Ag  Ag1  2  0.0  0.5  0.88  1.0
  Br  Br2  2  0.0  0.5  0.4  1.0

Sc Ag Br
Sc Ag Br 0 1 o o o 0 2 o o + 0 2 o o o 1 2 o o + 1 2 o o o 