data_TaZnBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16
_cell_length_b   7.16
_cell_length_c   7.16
_cell_angle_alpha   155.17
_cell_angle_beta   155.17
_cell_angle_gamma   35.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaZnBr
_chemical_formula_sum   'Ta1 Zn1 Br1'
_cell_volume   64.59
_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  Ta1  1  0.0  0.0  0.52  1.0
  Zn  Zn2  1  0.0  0.0  0.62  1.0
  Br  Br0  1  0.0  0.0  0.14  1.0

data_TaZnBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   107.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaZnBr
_chemical_formula_sum   'Ta2 Zn2 Br2'
_cell_volume   129.17
_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  0.02  0.5  0.52  1.0
  Zn  Zn1  2  0.12  0.5  0.62  1.0
  Br  Br2  2  0.14  0.0  0.14  1.0

Ta Zn Br
Ta Zn Br 0 1 o o o 0 2 o o o 1 2 o o o 2 2 + o + 2 2 o + + 