data_TaMnBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.0
_cell_length_b   7.0
_cell_length_c   4.3
_cell_angle_alpha   104.44
_cell_angle_beta   104.44
_cell_angle_gamma   27.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMnBr2
_chemical_formula_sum   'Ta1 Mn1 Br2'
_cell_volume   93.19
_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  Ta3  1  0.25  0.0  0.08  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.06  0.0  0.39  1.0
  Br  Br1  1  0.44  0.0  0.77  1.0

data_TaMnBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   4.3
_cell_length_c   7.0
_cell_angle_alpha   104.44
_cell_angle_beta   103.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMnBr2
_chemical_formula_sum   'Ta1 Mn1 Br2'
_cell_volume   93.19
_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  Ta0  1  0.0  0.08  0.25  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.39  0.06  1.0
  Br  Br3  1  0.0  0.77  0.44  1.0

Ta Mn Br Br