data_[Ca2Ni4S10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.8922]
_cell_length_b [13.0823]
_cell_length_c [6.9437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [CaNi2S5]
_chemical_formula_sum '[Ca2 Ni4 S10]'
_cell_volume [353.5672]
_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
[
  Ca  Ca0  2  0.0000  0.5000  0.4151  1
  Ni  Ni1  4  0.0000  0.1475  0.0280  1
  S  S2  4  0.0000  0.0801  0.3261  1
  S  S3  4  0.0000  0.3099  0.1133  1
  S  S4  2  0.0000  0.0000  0.8720  1
]