data_Ca2BeFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   3.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BeFe
_chemical_formula_sum   'Ca2 Be1 Fe1'
_cell_volume   81.98
_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  0.71  0.77  0.68  1.0
  Ca  Ca2  1  0.71  0.23  0.68  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.43  0.0  0.0  1.0

data_Ca2BeFe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.37
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca2BeFe
_chemical_formula_sum   'Ca2 Be1 Fe1'
_cell_volume   82.03
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.68  0.23  0.71  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.0  0.43  1.0

Ca Ca Be Fe
Ca Ca Be Fe 0 3 o + + 0 1 o + o 0 2 + + + 1 3 o o + 1 2 + o + 2 3 o o o 