data_[Ni4P3S1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.4989]
_cell_length_b [6.9405]
_cell_length_c [19.0011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ni4P3S]
_chemical_formula_sum '[Ni4 P3 S1]'
_cell_volume [461.4236]
_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  2  0.5000  0.3312  0.5444  1
  Ni  Ni1  1  0.0000  0.5000  0.4473  1
  Ni  Ni2  1  0.5000  0.0000  0.4996  1
  P  P3  2  0.0000  0.1993  0.4957  1
  P  P4  1  0.0000  0.5000  0.5916  1
  S  S5  1  0.5000  0.5000  0.3811  1
]