data_CaBe2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   4.14
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Nb
_chemical_formula_sum   'Ca1 Be2 Nb1'
_cell_volume   65.59
_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  0.51  0.0  0.95  1.0
  Be  Be0  1  0.0  0.0  0.2  1.0
  Be  Be1  1  0.0  0.07  0.03  1.0
  Nb  Nb3  1  0.51  0.07  0.7  1.0

data_CaBe2Nb
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.14
_cell_length_b   3.01
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaBe2Nb
_chemical_formula_sum   'Ca1 Be2 Nb1'
_cell_volume   65.59
_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  1  0.0  0.0  0.95  1.0
  Be  Be1  1  0.0  0.5  0.2  1.0
  Be  Be2  1  0.07  0.5  0.03  1.0
  Nb  Nb3  1  0.07  0.0  0.7  1.0

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