data_ScMnBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64
_cell_length_b   3.57
_cell_length_c   7.73
_cell_angle_alpha   90.0
_cell_angle_beta   100.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnBr2
_chemical_formula_sum   'Sc1 Mn1 Br2'
_cell_volume   98.63
_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  0.06  0.0  0.22  1.0
  Mn  Mn2  1  0.23  0.78  0.86  1.0
  Br  Br0  1  0.17  0.78  0.28  1.0
  Br  Br1  1  0.47  0.0  0.03  1.0

data_ScMnBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   3.64
_cell_length_c   7.73
_cell_angle_alpha   100.78
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnBr2
_chemical_formula_sum   'Sc1 Mn1 Br2'
_cell_volume   98.63
_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  0.94  0.78  1.0
  Mn  Mn1  1  0.22  0.77  0.14  1.0
  Br  Br2  1  0.0  0.53  0.97  1.0
  Br  Br3  1  0.22  0.83  0.72  1.0

Sc Mn Br Br