data_[Mn2Tl2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0162]
_cell_length_b [6.2328]
_cell_length_c [6.9424]
_cell_angle_alpha [63.9293]
_cell_angle_beta [77.2930]
_cell_angle_gamma [63.2296]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnTlS2]
_chemical_formula_sum '[Mn2 Tl2 S4]'
_cell_volume [208.6971]
_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
[
  Mn  Mn0  1  0.4809  0.4982  0.6841  1.0
  Mn  Mn1  1  0.7220  0.7583  0.6852  1.0
  Tl  Tl2  1  0.0321  0.0106  0.0413  1.0
  Tl  Tl3  1  0.0682  0.3503  0.3295  1.0
  S  S4  1  0.1235  0.4661  0.6863  1.0
  S  S5  1  0.5401  0.5420  0.9645  1.0
  S  S6  1  0.5567  0.8105  0.4051  1.0
  S  S7  1  0.7602  0.1040  0.6829  1.0
]