data_Zr3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.32
_cell_angle_alpha   103.93
_cell_angle_beta   103.93
_cell_angle_gamma   34.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Br
_chemical_formula_sum   'Zr3 Br1'
_cell_volume   89.39
_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  Zr1  1  0.64  0.0  0.57  1.0
  Zr  Zr2  1  0.49  0.0  0.25  1.0
  Zr  Zr3  1  0.78  0.0  0.89  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Zr3Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.32
_cell_length_c   5.55
_cell_angle_alpha   103.93
_cell_angle_beta   107.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Br
_chemical_formula_sum   'Zr3 Br1'
_cell_volume   89.39
_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  0.25  0.49  1.0
  Zr  Zr1  1  0.0  0.57  0.64  1.0
  Zr  Zr2  1  0.0  0.89  0.78  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Zr Zr Zr Br