data_[Ba2Co1Ni1S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Co  1.8800  1.3500  0.7683
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.3988]
_cell_length_b [4.3988]
_cell_length_c [8.9615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ba2CoNiS4]
_chemical_formula_sum '[Ba2 Co1 Ni1 S4]'
_cell_volume [173.4024]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.8010  1.0
  Ba  Ba1  1  0.5000  0.5000  0.1989  1.0
  Co  Co2  1  0.5000  0.5000  0.5878  1.0
  Ni  Ni3  1  0.0000  0.0000  0.4132  1.0
  S  S4  2  0.0000  0.5000  0.5018  1.0
  S  S5  1  0.0000  0.0000  0.1550  1.0
  S  S6  1  0.5000  0.5000  0.8405  1.0
]