data_TaCoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   147.39
_cell_angle_beta   118.42
_cell_angle_gamma   71.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCoBr2
_chemical_formula_sum   'Ta1 Co1 Br2'
_cell_volume   74.84
_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  0.41  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.53  0.0  0.25  1.0
  Br  Br1  1  0.0  0.78  0.16  1.0

data_TaCoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   61.58
_cell_angle_beta   73.69
_cell_angle_gamma   73.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCoBr2
_chemical_formula_sum   'Ta1 Co1 Br2'
_cell_volume   74.84
_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  0.41  -0.0  0.59  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.16  -0.0  0.62  1.0
  Br  Br3  1  0.73  0.53  0.75  1.0

Ta Co Br Br