data_BeNiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   3.93
_cell_angle_alpha   141.26
_cell_angle_beta   141.26
_cell_angle_gamma   55.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNiB
_chemical_formula_sum   'Be1 Ni1 B1'
_cell_volume   23.5
_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  0.39  1.0
  Ni  Ni2  1  0.0  0.0  0.55  1.0
  B  B0  1  0.0  0.0  0.92  1.0

data_BeNiB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   3.93
_cell_angle_alpha   90.0
_cell_angle_beta   117.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeNiB
_chemical_formula_sum   'Be2 Ni2 B2'
_cell_volume   47.0
_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  0.39  0.0  0.39  1.0
  Ni  Ni1  2  0.05  0.5  0.55  1.0
  B  B2  2  0.42  0.5  0.92  1.0

Be Ni B