data_CaBeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   8.97
_cell_angle_alpha   110.07
_cell_angle_beta   110.07
_cell_angle_gamma   53.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeBr2
_chemical_formula_sum   'Ca1 Be1 Br2'
_cell_volume   112.96
_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  0.25  0.0  0.2  1.0
  Be  Be0  1  0.68  0.0  0.34  1.0
  Br  Br1  1  0.23  0.0  0.65  1.0
  Br  Br2  1  0.56  0.0  0.5  1.0

data_CaBeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   4.11
_cell_length_c   8.49
_cell_angle_alpha   82.99
_cell_angle_beta   77.34
_cell_angle_gamma   63.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeBr2
_chemical_formula_sum   'Ca1 Be1 Br2'
_cell_volume   112.96
_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  0.05  0.2  1.0
  Be  Be1  1  0.0  0.33  0.34  1.0
  Br  Br2  1  0.0  0.06  0.5  1.0
  Br  Br3  1  0.0  0.58  0.65  1.0

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