data_CaBe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   3.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Br
_chemical_formula_sum   'Ca1 Be2 Br1'
_cell_volume   82.98
_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
  Ca  Ca3  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.34  0.22  0.75  1.0
  Be  Be1  1  0.34  0.78  0.75  1.0
  Br  Br2  1  0.67  0.0  0.0  1.0

data_CaBe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   117.99
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Br
_chemical_formula_sum   'Ca1 Be2 Br1'
_cell_volume   82.98
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.75  0.34  0.78  1.0
  Be  Be2  1  0.75  0.34  0.22  1.0
  Br  Br3  1  -0.0  0.67  0.0  1.0

Ca Be Be Br