data_CaBeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   3.43
_cell_length_c   9.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeCl2
_chemical_formula_sum   'Ca1 Be1 Cl2'
_cell_volume   109.14
_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  Ca1  1  0.94  0.0  0.64  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.69  0.72  0.21  1.0
  Cl  Cl3  1  0.61  0.72  0.08  1.0

data_CaBeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   3.43
_cell_length_c   9.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeCl2
_chemical_formula_sum   'Ca1 Be1 Cl2'
_cell_volume   109.14
_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  0.94  0.0  0.64  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.61  0.72  0.08  1.0
  Cl  Cl3  1  0.69  0.72  0.21  1.0

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