data_ScAg2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   4.13
_cell_length_c   6.99
_cell_angle_alpha   90.0
_cell_angle_beta   97.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAg2Br
_chemical_formula_sum   'Sc1 Ag2 Br1'
_cell_volume   92.48
_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  Sc3  1  0.88  0.0  0.31  1.0
  Ag  Ag0  1  0.16  0.07  0.11  1.0
  Ag  Ag1  1  0.54  0.0  0.18  1.0
  Br  Br2  1  0.57  0.07  0.8  1.0

data_ScAg2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.13
_cell_length_c   6.99
_cell_angle_alpha   90.0
_cell_angle_beta   97.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAg2Br
_chemical_formula_sum   'Sc1 Ag2 Br1'
_cell_volume   92.48
_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  0.88  0.0  0.31  1.0
  Ag  Ag1  1  0.16  0.07  0.11  1.0
  Ag  Ag2  1  0.54  0.0  0.18  1.0
  Br  Br3  1  0.57  0.07  0.8  1.0

Sc Ag Ag Br