data_ZrBeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   142.53
_cell_angle_beta   142.53
_cell_angle_gamma   54.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBeBr2
_chemical_formula_sum   'Zr1 Be1 Br2'
_cell_volume   81.28
_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  0.94  0.69  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.94  0.0  0.69  1.0
  Br  Br2  1  0.0  0.0  0.39  1.0

data_ZrBeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   6.05
_cell_angle_alpha   108.74
_cell_angle_beta   108.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBeBr2
_chemical_formula_sum   'Zr1 Be1 Br2'
_cell_volume   81.28
_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  0.75  0.69  0.75  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.39  0.39  0.39  1.0
  Br  Br3  1  0.69  0.75  0.75  1.0

Zr Be Br Br
Zr Be Br Br 0 2 - + o 0 1 o + + 0 3 o + o 1 2 - o - 1 3 o o o 2 3 + o o 