data_[Ni8B2As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2441]
_cell_length_b [5.0686]
_cell_length_c [4.3402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1548]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ni4BAs]
_chemical_formula_sum '[Ni8 B2 As2]'
_cell_volume [135.2104]
_cell_formula_units_Z [2]
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  4  0.2058  0.6027  0.0577  1
  Ni  Ni1  4  0.3687  0.1397  0.0919  1
  B  B2  2  0.5000  0.0000  0.5000  1
  As  As3  2  0.0000  0.0000  0.0000  1
]