data_ZrPBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.62
_cell_length_b   10.62
_cell_length_c   10.62
_cell_angle_alpha   18.16
_cell_angle_beta   18.16
_cell_angle_gamma   18.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPBr2
_chemical_formula_sum   'Zr1 P1 Br2'
_cell_volume   101.68
_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  0.0  0.0  0.67  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.17  1.0
  Br  Br1  1  0.0  0.0  0.16  1.0

data_ZrPBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.81
_cell_length_b   3.35
_cell_length_c   10.62
_cell_angle_alpha   90.0
_cell_angle_beta   100.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrPBr2
_chemical_formula_sum   'Zr2 P2 Br4'
_cell_volume   203.35
_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  0.33  1.0
  P  P1  2  -0.0  0.0  0.0  1.0
  Br  Br2  2  -0.0  0.0  0.83  1.0
  Br  Br3  2  -0.0  0.0  0.84  1.0

Zr P Br Br