data_LiZr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   138.16
_cell_angle_beta   138.16
_cell_angle_gamma   60.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Br
_chemical_formula_sum   'Li1 Zr2 Br1'
_cell_volume   81.67
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.04  0.0  0.46  1.0
  Zr  Zr3  1  0.0  0.0  0.92  1.0
  Br  Br0  1  0.0  0.04  0.46  1.0

data_LiZr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.07
_cell_length_b   4.07
_cell_length_c   5.7
_cell_angle_alpha   110.92
_cell_angle_beta   110.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Br
_chemical_formula_sum   'Li1 Zr2 Br1'
_cell_volume   81.67
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.08  0.0  0.08  1.0
  Zr  Zr2  1  0.54  0.0  0.58  1.0
  Br  Br3  1  0.58  0.04  0.58  1.0

Li Zr Zr Br
Li Zr Zr Br 0 2 o o - 1 3 o o o 