data_[Zr2Cr2Cu2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cr  1.6600  1.4000  0.9400
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.0586]
_cell_length_b [3.5828]
_cell_length_c [11.6943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2197]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [ZrCrCuS4]
_chemical_formula_sum '[Zr2 Cr2 Cu2 S8]'
_cell_volume [253.8457]
_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
[
  Zr  Zr0  2  0.0179  0.0000  0.7554  1.0
  Cr  Cr1  2  0.4880  0.5000  0.7424  1.0
  Cu  Cu2  1  0.0000  0.0000  0.5000  1.0
  Cu  Cu3  1  0.5000  0.5000  0.0000  1.0
  S  S4  2  0.1741  0.5000  0.3735  1.0
  S  S5  2  0.1824  0.5000  0.8829  1.0
  S  S6  2  0.3439  0.0000  0.6232  1.0
  S  S7  2  0.3562  0.0000  0.1385  1.0
]