data_Ni4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   4.16
_cell_angle_alpha   99.44
_cell_angle_beta   99.44
_cell_angle_gamma   132.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni4B
_chemical_formula_sum   'Ni4 B1'
_cell_volume   48.83
_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
  Ni  Ni1  1  0.14  0.11  0.0  1.0
  Ni  Ni2  1  0.11  0.25  0.0  1.0
  Ni  Ni3  1  0.56  0.58  0.69  1.0
  Ni  Ni4  1  0.58  0.44  0.69  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ni4B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.16
_cell_length_c   4.16
_cell_angle_alpha   80.56
_cell_angle_beta   66.11
_cell_angle_gamma   66.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni4B
_chemical_formula_sum   'Ni4 B1'
_cell_volume   48.83
_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
  Ni  Ni0  1  0.11  0.02  -0.0  1.0
  Ni  Ni1  1  0.25  0.87  -0.0  1.0
  Ni  Ni2  1  0.44  0.13  0.31  1.0
  Ni  Ni3  1  0.58  0.98  0.31  1.0
  B  B4  1  0.0  0.0  0.0  1.0

Ni Ni Ni Ni B
Ni Ni Ni Ni B 0 4 o o o 0 1 o o o 2 3 o o o 