data_[Mg2Tl2Cu2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.0949]
_cell_length_b [5.5056]
_cell_length_c [6.6365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2701]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [MgTlCuS2]
_chemical_formula_sum '[Mg2 Tl2 Cu2 S4]'
_cell_volume [248.8511]
_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
[
  Mg  Mg0  2  0.0000  0.4952  0.2500  1.0
  Tl  Tl1  2  0.5000  0.2020  0.7500  1.0
  Cu  Cu2  2  0.0000  0.0000  0.0000  1.0
  S  S3  4  0.2168  0.2867  0.0624  1.0
]