data_image0
_chemical_formula_structural       CuS2
_chemical_formula_sum              "Cu1 S2"
_cell_length_a       2.6628193243009317
_cell_length_b       2.6628194231142523
_cell_length_c       18.351686142824235
_cell_angle_alpha    90.0
_cell_angle_beta     90.0
_cell_angle_gamma    90.0

_space_group_name_H-M_alt    "P 1"
_space_group_IT_number       1

loop_
  _space_group_symop_operation_xyz
  '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
  Cu  Cu1       1.0  0.0  0.0  0.500000005372143  1.0000
  S   S1        1.0  0.0  0.499999999415234  0.6045313620589557  1.0000
  S   S2        1.0  0.49999999919241017  2.7473311100368477e-20  0.39546864705060303  1.0000