data_[Ta2Cu2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.3711]
_cell_length_b [3.3711]
_cell_length_c [13.3313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [TaCuS2]
_chemical_formula_sum '[Ta2 Cu2 S4]'
_cell_volume [131.2034]
_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
[
  Ta  Ta0  2  0.3333  0.6667  0.7540  1.0
  Cu  Cu1  2  0.3333  0.6667  0.5362  1.0
  S  S2  2  0.3333  0.6667  0.1336  1.0
  S  S3  2  0.3333  0.6667  0.3702  1.0
]