data_BeNi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81
_cell_length_b   3.81
_cell_length_c   3.81
_cell_angle_alpha   129.46
_cell_angle_beta   124.11
_cell_angle_gamma   78.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNi2B
_chemical_formula_sum   'Be1 Ni2 B1'
_cell_volume   34.34
_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  0.0  1.0
  Ni  Ni2  1  0.63  0.0  0.67  1.0
  Ni  Ni3  1  0.0  0.79  0.28  1.0
  B  B0  1  0.0  0.0  0.95  1.0

data_BeNi2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   3.57
_cell_length_c   3.81
_cell_angle_alpha   117.94
_cell_angle_beta   115.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNi2B
_chemical_formula_sum   'Be1 Ni2 B1'
_cell_volume   34.34
_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
  Ni  Ni1  1  0.72  0.5  0.5  1.0
  Ni  Ni2  1  0.96  0.33  0.96  1.0
  B  B3  1  0.05  0.05  0.05  1.0

Be Ni Ni B