data_ScMn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   4.75
_cell_angle_alpha   108.76
_cell_angle_beta   108.76
_cell_angle_gamma   33.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMn2Br
_chemical_formula_sum   'Sc1 Mn2 Br1'
_cell_volume   73.11
_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  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.42  0.0  0.11  1.0
  Mn  Mn2  1  0.35  0.0  0.36  1.0
  Br  Br0  1  0.38  0.0  0.24  1.0

data_ScMn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.75
_cell_length_c   5.42
_cell_angle_alpha   108.76
_cell_angle_beta   106.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMn2Br
_chemical_formula_sum   'Sc1 Mn2 Br1'
_cell_volume   73.11
_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  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.11  0.42  1.0
  Mn  Mn2  1  0.0  0.36  0.35  1.0
  Br  Br3  1  0.0  0.24  0.38  1.0

Sc Mn Mn Br