data_TaMn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.99
_cell_angle_alpha   102.12
_cell_angle_beta   102.12
_cell_angle_gamma   38.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMn2Br
_chemical_formula_sum   'Ta1 Mn2 Br1'
_cell_volume   66.13
_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  0.86  0.0  0.43  1.0
  Mn  Mn1  1  0.36  0.0  0.5  1.0
  Mn  Mn2  1  0.36  0.0  0.37  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_TaMn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.68
_cell_length_c   4.99
_cell_angle_alpha   102.12
_cell_angle_beta   90.0
_cell_angle_gamma   109.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMn2Br
_chemical_formula_sum   'Ta1 Mn2 Br1'
_cell_volume   66.13
_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  0.14  0.57  1.0
  Mn  Mn1  1  0.0  0.64  0.5  1.0
  Mn  Mn2  1  0.0  0.64  0.63  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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