data_ZrPBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   7.58
_cell_angle_alpha   108.41
_cell_angle_beta   108.41
_cell_angle_gamma   41.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPBr2
_chemical_formula_sum   'Zr1 P1 Br2'
_cell_volume   120.58
_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  Zr3  1  0.9  0.0  0.49  1.0
  P  P2  1  0.74  0.0  0.38  1.0
  Br  Br0  1  0.27  0.0  0.49  1.0
  Br  Br1  1  0.21  0.0  0.47  1.0

data_ZrPBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   5.04
_cell_length_c   7.58
_cell_angle_alpha   108.41
_cell_angle_beta   90.0
_cell_angle_gamma   110.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPBr2
_chemical_formula_sum   'Zr1 P1 Br2'
_cell_volume   120.58
_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  0.0  0.1  0.51  1.0
  P  P1  1  0.0  0.26  0.62  1.0
  Br  Br2  1  0.0  0.73  0.51  1.0
  Br  Br3  1  0.0  0.79  0.53  1.0

Zr P Br Br
Zr P Br Br 0 1 o o o 2 3 o o o 