data_Ta2CuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   5.0
_cell_angle_alpha   98.06
_cell_angle_beta   98.06
_cell_angle_gamma   37.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CuBr
_chemical_formula_sum   'Ta2 Cu1 Br1'
_cell_volume   70.86
_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  0.76  0.0  0.85  1.0
  Ta  Ta3  1  0.67  0.0  0.1  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.21  0.0  0.47  1.0

data_Ta2CuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.84
_cell_length_c   5.0
_cell_angle_alpha   98.06
_cell_angle_beta   90.0
_cell_angle_gamma   108.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CuBr
_chemical_formula_sum   'Ta2 Cu1 Br1'
_cell_volume   70.86
_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  0.24  0.15  1.0
  Ta  Ta1  1  0.0  0.33  0.9  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.79  0.53  1.0

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