data_ZrTiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   6.81
_cell_angle_alpha   153.18
_cell_angle_beta   153.18
_cell_angle_gamma   38.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiBr
_chemical_formula_sum   'Zr1 Ti1 Br1'
_cell_volume   64.22
_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
  Zr  Zr2  1  0.0  0.0  0.71  1.0
  Ti  Ti1  1  0.0  0.0  0.21  1.0
  Br  Br0  1  0.0  0.0  0.82  1.0

data_ZrTiBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   109.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTiBr
_chemical_formula_sum   'Zr2 Ti2 Br2'
_cell_volume   128.44
_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
  Zr  Zr0  2  0.0  0.0  0.29  1.0
  Ti  Ti1  2  0.0  0.0  0.79  1.0
  Br  Br2  2  0.0  0.0  0.18  1.0

Zr Ti Br
Zr Ti Br 0 2 o o o 0 1 o o + 0 1 o o o 1 2 o + o 1 2 + o o 1 2 o o - 1 1 + o + 1 1 o + + 