data_CaBe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33
_cell_length_b   4.44
_cell_length_c   5.22
_cell_angle_alpha   90.0
_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   100.31
_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  0.16  0.22  0.45  1.0
  Be  Be1  1  0.16  0.22  0.77  1.0
  Br  Br2  1  0.0  0.0  0.61  1.0

data_CaBe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.33
_cell_length_b   4.44
_cell_length_c   5.22
_cell_angle_alpha   90.0
_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   100.31
_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  0.16  0.22  0.45  1.0
  Be  Be2  1  0.16  0.22  0.77  1.0
  Br  Br3  1  0.0  0.0  0.61  1.0

Ca Be Be Br
Ca Be Be Br 0 3 o o - 0 2 o o - 1 3 o o o 1 2 o o o 2 3 o o o 