data_TaCuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.27
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCuBr2
_chemical_formula_sum   'Ta1 Cu1 Br2'
_cell_volume   82.08
_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  0.63  0.63  0.42  1.0
  Cu  Cu2  1  0.0  0.0  0.97  1.0
  Br  Br0  1  0.0  0.0  0.19  1.0
  Br  Br1  1  0.63  0.63  0.64  1.0

data_TaCuBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaCuBr2
_chemical_formula_sum   'Ta2 Cu2 Br4'
_cell_volume   164.15
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.13  0.5  0.42  1.0
  Cu  Cu1  2  0.0  0.0  0.97  1.0
  Br  Br2  2  0.0  0.0  0.19  1.0
  Br  Br3  2  0.13  0.5  0.64  1.0

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