data_CaBe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.25
_cell_length_c   8.33
_cell_angle_alpha   90.0
_cell_angle_beta   92.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Cl
_chemical_formula_sum   'Ca1 Be2 Cl1'
_cell_volume   87.73
_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
  Ca  Ca2  1  0.85  0.63  0.06  1.0
  Be  Be0  1  0.35  0.63  0.42  1.0
  Be  Be1  1  0.98  0.0  0.45  1.0
  Cl  Cl3  1  0.23  0.0  0.55  1.0

data_CaBe2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   3.25
_cell_length_c   8.33
_cell_angle_alpha   90.0
_cell_angle_beta   92.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Cl
_chemical_formula_sum   'Ca1 Be2 Cl1'
_cell_volume   87.73
_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
  Ca  Ca0  1  0.85  0.63  0.06  1.0
  Be  Be1  1  0.35  0.63  0.42  1.0
  Be  Be2  1  0.98  0.0  0.45  1.0
  Cl  Cl3  1  0.23  0.0  0.55  1.0

Ca Be Be Cl
Ca Be Be Cl 0 1 o o o 0 1 + o o 0 0 + o o 0 0 o + o 0 2 o o o 0 2 o + o 1 3 o + o 1 2 - + o 2 3 + o o 