data_TaMnBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74
_cell_length_b   6.46
_cell_length_c   3.14
_cell_angle_alpha   81.28
_cell_angle_beta   71.29
_cell_angle_gamma   27.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMnBr
_chemical_formula_sum   'Ta1 Mn1 Br1'
_cell_volume   56.75
_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
  Ta  Ta2  1  0.75  0.6  0.92  1.0
  Mn  Mn1  1  0.75  0.6  0.52  1.0
  Br  Br0  1  0.75  0.6  0.42  1.0

data_TaMnBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.51
_cell_length_b   12.43
_cell_length_c   3.14
_cell_angle_alpha   90.0
_cell_angle_beta   123.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaMnBr
_chemical_formula_sum   'Ta2 Mn2 Br2'
_cell_volume   113.5
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ta  Ta0  2  0.42  0.5  0.67  1.0
  Mn  Mn1  2  0.02  0.5  0.27  1.0
  Br  Br2  2  0.42  0.0  0.17  1.0

Ta Mn Br