data_Zr2TaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   3.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TaBr
_chemical_formula_sum   'Zr2 Ta1 Br1'
_cell_volume   83.44
_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  0.58  0.95  0.61  1.0
  Zr  Zr3  1  0.58  0.05  0.61  1.0
  Ta  Ta1  1  0.17  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Zr2TaBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   104.5
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TaBr
_chemical_formula_sum   'Zr2 Ta1 Br1'
_cell_volume   83.44
_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  Zr0  1  0.61  0.58  0.05  1.0
  Zr  Zr1  1  0.61  0.58  0.95  1.0
  Ta  Ta2  1  0.0  0.17  0.0  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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