data_[Cr3S5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4937]
_cell_length_b [6.4901]
_cell_length_c [17.9635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [112.6089]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cr3S5]
_chemical_formula_sum '[Cr3 S5]'
_cell_volume [591.2554]
_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
[
  Cr  Cr0  1  0.2360  0.5276  0.4960  1
  Cr  Cr1  1  0.6402  0.3403  0.5315  1
  Cr  Cr2  1  0.8749  0.8719  0.4961  1
  S  S3  1  0.3326  0.0355  0.4724  1
  S  S4  1  0.5133  0.8375  0.4203  1
  S  S5  1  0.5864  0.6356  0.5852  1
  S  S6  1  0.8643  0.5442  0.4334  1
  S  S7  1  0.9524  0.2076  0.5650  1
]