data_BeCd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   149.19
_cell_angle_beta   118.66
_cell_angle_gamma   70.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCd2Br
_chemical_formula_sum   'Be1 Cd2 Br1'
_cell_volume   94.54
_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
  Be  Be0  1  0.0  0.0  0.77  1.0
  Cd  Cd2  1  0.0  0.0  0.62  1.0
  Cd  Cd3  1  0.0  0.05  0.94  1.0
  Br  Br1  1  0.59  0.0  0.23  1.0

data_BeCd2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   61.34
_cell_angle_beta   74.6
_cell_angle_gamma   74.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCd2Br
_chemical_formula_sum   'Be1 Cd2 Br1'
_cell_volume   94.54
_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
  Be  Be0  1  0.77  -0.0  0.23  1.0
  Cd  Cd1  1  0.62  -0.0  0.38  1.0
  Cd  Cd2  1  0.94  0.0  0.11  1.0
  Br  Br3  1  0.64  0.59  0.77  1.0

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