data_[Ni2B2S2]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.1462]
_cell_length_b [2.9716]
_cell_length_c [4.2710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2325]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NiBS]
_chemical_formula_sum '[Ni2 B2 S2]'
_cell_volume [76.7636]
_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  2  0.3247  0.5000  0.4028  1
  B  B1  2  0.1465  0.0000  0.6211  1
  S  S2  2  0.2350  0.5000  0.8848  1
]