data_TaFe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   146.62
_cell_angle_beta   128.47
_cell_angle_gamma   62.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFe2Br
_chemical_formula_sum   'Ta1 Fe2 Br1'
_cell_volume   59.98
_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  0.0  0.0  0.44  1.0
  Fe  Fe1  1  0.49  0.0  0.19  1.0
  Fe  Fe2  1  0.0  0.26  0.25  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_TaFe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   4.52
_cell_length_c   5.2
_cell_angle_alpha   115.76
_cell_angle_beta   106.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFe2Br
_chemical_formula_sum   'Ta1 Fe2 Br1'
_cell_volume   59.98
_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  0.44  0.44  1.0
  Fe  Fe1  1  0.0  0.19  0.7  1.0
  Fe  Fe2  1  0.74  0.99  0.99  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ta Fe Fe Br
Ta Fe Fe Br 0 2 o o o 0 1 - o o 0 3 o o o 1 3 o o o 1 2 o o o 2 3 o o o 