data_Be2NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03
_cell_length_b   7.03
_cell_length_c   7.03
_cell_angle_alpha   19.58
_cell_angle_beta   19.58
_cell_angle_gamma   19.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2NiB
_chemical_formula_sum   'Be2 Ni1 B1'
_cell_volume   34.19
_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  Be1  1  0.0  0.0  0.19  1.0
  Be  Be2  1  0.0  0.0  0.16  1.0
  Ni  Ni3  1  0.0  0.0  0.18  1.0
  B  B0  1  0.0  0.0  0.52  1.0

data_Be2NiB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.14
_cell_length_b   2.39
_cell_length_c   7.03
_cell_angle_alpha   90.0
_cell_angle_beta   101.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Be2NiB
_chemical_formula_sum   'Be4 Ni2 B2'
_cell_volume   68.38
_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  0.81  1.0
  Be  Be1  2  -0.0  0.0  0.84  1.0
  Ni  Ni2  2  -0.0  0.0  0.82  1.0
  B  B3  2  -0.0  0.0  0.48  1.0

Be Be Ni B