data_[Ni4Sn4As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Sn  1.9600  1.4500  0.8300
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1368]
_cell_length_b [5.9381]
_cell_length_c [6.3142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8984]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiSnAs]
_chemical_formula_sum '[Ni4 Sn4 As4]'
_cell_volume [224.2878]
_cell_formula_units_Z [4]
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  0.3015  0.0410  0.8898  1
  Sn  Sn1  4  0.0793  0.7497  0.1149  1
  As  As2  4  0.4154  0.0998  0.2775  1
]