data_[Cu2Te2S4I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.9815]
_cell_length_b [4.6591]
_cell_length_c [8.0460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5728]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CuTeS2I]
_chemical_formula_sum '[Cu2 Te2 S4 I2]'
_cell_volume [278.2473]
_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
[
  Cu  Cu0  2  0.4756  0.7500  0.8282  1
  Te  Te1  2  0.0937  0.2500  0.7286  1
  S  S2  2  0.1804  0.7500  0.6338  1
  S  S3  2  0.4315  0.2500  0.8489  1
  I  I4  2  0.2217  0.2500  0.2399  1
]