data_Zr2BeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   5.88
_cell_angle_alpha   147.86
_cell_angle_beta   133.1
_cell_angle_gamma   58.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2BeBr
_chemical_formula_sum   'Zr2 Be1 Br1'
_cell_volume   78.54
_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  Zr2  1  0.0  0.0  0.17  1.0
  Zr  Zr3  1  0.63  0.0  0.5  1.0
  Be  Be0  1  0.0  0.0  0.13  1.0
  Br  Br1  1  0.0  0.34  0.78  1.0

data_Zr2BeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   4.68
_cell_length_c   5.88
_cell_angle_alpha   113.45
_cell_angle_beta   106.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2BeBr
_chemical_formula_sum   'Zr2 Be1 Br1'
_cell_volume   78.54
_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  0.17  0.17  1.0
  Zr  Zr1  1  0.0  0.5  0.87  1.0
  Be  Be2  1  0.0  0.13  0.13  1.0
  Br  Br3  1  0.66  0.44  0.44  1.0

Zr Zr Be Br