data_Be2ZnBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44
_cell_length_b   6.44
_cell_length_c   6.44
_cell_angle_alpha   149.7
_cell_angle_beta   149.7
_cell_angle_gamma   43.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2ZnBr
_chemical_formula_sum   'Be2 Zn1 Br1'
_cell_volume   67.74
_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
  Be  Be0  1  0.0  0.68  0.99  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.0  0.0  0.98  1.0
  Br  Br2  1  0.68  0.0  0.99  1.0

data_Be2ZnBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   111.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Be2ZnBr
_chemical_formula_sum   'Be4 Zn2 Br2'
_cell_volume   135.48
_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
  Be  Be0  2  0.18  0.5  0.69  1.0
  Be  Be1  2  0.49  0.5  0.0  1.0
  Zn  Zn2  2  0.0  0.0  0.02  1.0
  Br  Br3  2  0.5  0.5  0.69  1.0

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