data_ZrBeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.46
_cell_length_b   7.46
_cell_length_c   7.46
_cell_angle_alpha   154.43
_cell_angle_beta   141.85
_cell_angle_gamma   46.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBeBr2
_chemical_formula_sum   'Zr1 Be1 Br2'
_cell_volume   110.14
_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  0.65  0.0  0.73  1.0
  Be  Be0  1  0.0  0.0  0.75  1.0
  Br  Br1  1  0.65  0.0  0.52  1.0
  Br  Br2  1  0.0  0.0  0.55  1.0

data_ZrBeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.87
_cell_length_c   7.46
_cell_angle_alpha   109.08
_cell_angle_beta   102.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBeBr2
_chemical_formula_sum   'Zr1 Be1 Br2'
_cell_volume   110.14
_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  0.73  0.08  1.0
  Be  Be1  1  0.0  0.75  0.75  1.0
  Br  Br2  1  0.0  0.52  0.87  1.0
  Br  Br3  1  0.0  0.55  0.55  1.0

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