data_Be2CdBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   5.81
_cell_angle_alpha   101.86
_cell_angle_beta   101.86
_cell_angle_gamma   60.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2CdBr
_chemical_formula_sum   'Be2 Cd1 Br1'
_cell_volume   85.73
_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  0.67  0.0  0.57  1.0
  Be  Be1  1  0.27  0.0  0.2  1.0
  Cd  Cd3  1  0.21  0.0  0.27  1.0
  Br  Br2  1  0.55  0.0  0.06  1.0

data_Be2CdBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   5.81
_cell_angle_alpha   78.14
_cell_angle_beta   78.14
_cell_angle_gamma   60.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2CdBr
_chemical_formula_sum   'Be2 Cd1 Br1'
_cell_volume   85.73
_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  0.33  0.0  0.57  1.0
  Be  Be1  1  0.73  0.0  0.2  1.0
  Cd  Cd2  1  0.79  0.0  0.27  1.0
  Br  Br3  1  0.45  0.0  0.06  1.0

Be Be Cd Br
Be Be Cd Br 0 2 o o o 0 1 o o o 1 2 o o o 1 3 o o o 