data_CaBe2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   131.16
_cell_angle_beta   131.16
_cell_angle_gamma   71.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Fe
_chemical_formula_sum   'Ca1 Be2 Fe1'
_cell_volume   57.92
_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  0.0  0.0  0.82  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.95  0.0  0.91  1.0
  Fe  Fe3  1  0.0  0.95  0.91  1.0

data_CaBe2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   4.71
_cell_angle_alpha   114.42
_cell_angle_beta   114.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Fe
_chemical_formula_sum   'Ca1 Be2 Fe1'
_cell_volume   57.92
_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  0.18  0.0  0.18  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Be  Be2  1  0.09  0.0  0.04  1.0
  Fe  Fe3  1  0.04  0.95  0.04  1.0

Ca Be Be Fe