data_BeFeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   5.34
_cell_angle_alpha   102.95
_cell_angle_beta   102.95
_cell_angle_gamma   45.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFeCl2
_chemical_formula_sum   'Be1 Fe1 Cl2'
_cell_volume   60.49
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.09  0.0  0.59  1.0
  Cl  Cl1  1  0.89  0.0  0.86  1.0
  Cl  Cl2  1  0.29  0.0  0.31  1.0

data_BeFeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.05
_cell_length_c   5.34
_cell_angle_alpha   102.95
_cell_angle_beta   90.0
_cell_angle_gamma   112.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFeCl2
_chemical_formula_sum   'Be1 Fe1 Cl2'
_cell_volume   60.49
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.91  0.41  1.0
  Cl  Cl2  1  0.0  0.11  0.14  1.0
  Cl  Cl3  1  0.0  0.71  0.69  1.0

Be Fe Cl Cl
Be Fe Cl Cl 0 2 - o - 0 3 o o o 1 2 - o o 1 3 o o o 