data_Ta2MnBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   7.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2MnBr
_chemical_formula_sum   'Ta2 Mn1 Br1'
_cell_volume   71.94
_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  0.58  0.58  0.04  1.0
  Ta  Ta3  1  0.0  0.0  0.66  1.0
  Mn  Mn1  1  0.0  0.0  0.85  1.0
  Br  Br0  1  0.58  0.58  0.56  1.0

data_Ta2MnBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   7.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2MnBr
_chemical_formula_sum   'Ta4 Mn2 Br2'
_cell_volume   143.89
_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  0.0  0.0  0.66  1.0
  Ta  Ta1  2  0.08  0.5  0.04  1.0
  Mn  Mn2  2  0.0  0.0  0.85  1.0
  Br  Br3  2  0.08  0.5  0.56  1.0

Ta Ta Mn Br
Ta Ta Mn Br 0 2 o o - 0 2 o + - 0 2 + o - 0 2 + + - 1 2 o o o 1 3 o - o 1 3 - o o 1 3 - - o 