data_[Ta2Cu2Sn2Se6]
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
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [9.7939]
_cell_length_b [3.5110]
_cell_length_c [7.8973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [TaCuSnSe3]
_chemical_formula_sum '[Ta2 Cu2 Sn2 Se6]'
_cell_volume [271.5617]
_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  0.0000  0.0000  0.0000  1
  Cu  Cu1  2  0.2500  0.5000  0.0900  1
  Sn  Sn2  2  0.2500  0.5000  0.5065  1
  Se  Se3  4  0.0389  0.5000  0.2468  1
  Se  Se4  2  0.2500  0.0000  0.8759  1
]