data_TiZn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   142.27
_cell_angle_beta   142.27
_cell_angle_gamma   54.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZn2Br
_chemical_formula_sum   'Ti1 Zn2 Br1'
_cell_volume   72.82
_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
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.0  0.88  0.58  1.0
  Zn  Zn3  1  0.88  0.0  0.58  1.0
  Br  Br0  1  0.0  0.0  0.16  1.0

data_TiZn2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   117.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiZn2Br
_chemical_formula_sum   'Ti2 Zn4 Br2'
_cell_volume   145.64
_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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  Zn  Zn1  4  0.14  0.44  0.7  1.0
  Br  Br2  2  0.16  0.0  0.16  1.0

Ti Zn Zn Br
Ti Zn Zn Br 0 3 o o o 1 2 - + o 