data_Ta2FeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   138.52
_cell_angle_beta   138.52
_cell_angle_gamma   60.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2FeBr
_chemical_formula_sum   'Ta2 Fe1 Br1'
_cell_volume   65.15
_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  0.88  0.0  0.3  1.0
  Ta  Ta3  1  0.0  0.0  0.6  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.88  0.3  1.0

data_Ta2FeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   5.31
_cell_angle_alpha   110.74
_cell_angle_beta   110.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2FeBr
_chemical_formula_sum   'Ta2 Fe1 Br1'
_cell_volume   65.15
_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  0.4  0.0  0.4  1.0
  Ta  Ta1  1  0.7  0.0  0.58  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.58  0.88  0.58  1.0

Ta Ta Fe Br