data_TaCoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09
_cell_length_b   3.34
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   104.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCoBr2
_chemical_formula_sum   'Ta1 Co1 Br2'
_cell_volume   91.94
_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  0.68  0.67  0.42  1.0
  Co  Co2  1  0.01  0.0  0.67  1.0
  Br  Br0  1  0.82  0.0  0.63  1.0
  Br  Br1  1  0.12  0.67  0.38  1.0

data_TaCoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.09
_cell_length_c   6.95
_cell_angle_alpha   104.4
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCoBr2
_chemical_formula_sum   'Ta1 Co1 Br2'
_cell_volume   91.94
_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  0.33  0.32  0.58  1.0
  Co  Co1  1  0.0  0.99  0.33  1.0
  Br  Br2  1  0.0  0.18  0.37  1.0
  Br  Br3  1  0.33  0.88  0.62  1.0

Ta Co Br Br
Ta Co Br Br 0 3 o o o 0 3 + o o 0 1 + + o 0 2 o + o 1 2 - o o 