data_BeNb2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   2.86
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNb2Cr
_chemical_formula_sum   'Be1 Nb2 Cr1'
_cell_volume   59.48
_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
  Nb  Nb2  1  0.43  0.43  0.56  1.0
  Nb  Nb3  1  0.43  0.43  0.72  1.0
  Cr  Cr1  1  0.0  0.0  0.64  1.0

data_BeNb2Cr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeNb2Cr
_chemical_formula_sum   'Be2 Nb4 Cr2'
_cell_volume   118.95
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Nb  Nb1  2  0.43  0.0  0.56  1.0
  Nb  Nb2  2  0.43  0.0  0.72  1.0
  Cr  Cr3  2  0.0  0.0  0.64  1.0

Be Nb Nb Cr
Be Nb Nb Cr 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 0 + o o 0 0 o + o 0 3 o o - 1 2 o o o 1 3 + o o 1 3 o + o 1 3 o o o 2 3 + o o 2 3 o + o 2 3 o o o 