data_TiMn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.78
_cell_angle_alpha   93.67
_cell_angle_beta   93.67
_cell_angle_gamma   36.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMn2Br
_chemical_formula_sum   'Ti1 Mn2 Br1'
_cell_volume   68.25
_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
  Ti  Ti3  1  0.42  0.0  0.4  1.0
  Mn  Mn1  1  0.23  0.0  0.35  1.0
  Mn  Mn2  1  0.99  0.0  0.08  1.0
  Br  Br0  1  0.75  0.0  0.33  1.0

data_TiMn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.78
_cell_length_c   4.88
_cell_angle_alpha   93.67
_cell_angle_beta   108.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMn2Br
_chemical_formula_sum   'Ti1 Mn2 Br1'
_cell_volume   68.25
_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
  Ti  Ti0  1  0.0  0.4  0.42  1.0
  Mn  Mn1  1  0.0  0.08  0.99  1.0
  Mn  Mn2  1  0.0  0.35  0.23  1.0
  Br  Br3  1  0.0  0.33  0.75  1.0

Ti Mn Mn Br