data_Ca2BeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   3.52
_cell_length_c   7.96
_cell_angle_alpha   90.0
_cell_angle_beta   93.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BeCl
_chemical_formula_sum   'Ca2 Be1 Cl1'
_cell_volume   103.61
_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  0.86  0.76  0.73  1.0
  Ca  Ca2  1  0.39  0.76  0.21  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.62  0.0  0.97  1.0

data_Ca2BeCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   3.7
_cell_length_c   7.96
_cell_angle_alpha   93.31
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BeCl
_chemical_formula_sum   'Ca2 Be1 Cl1'
_cell_volume   103.61
_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  0.24  0.14  0.27  1.0
  Ca  Ca1  1  0.24  0.61  0.79  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.0  0.38  0.03  1.0

Ca Ca Be Cl