data_[Cu10Sn4Se14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [C2]
_cell_length_a [12.7750]
_cell_length_b [5.7072]
_cell_length_c [9.0423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1013]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Cu5Sn2Se7]
_chemical_formula_sum '[Cu10 Sn4 Se14]'
_cell_volume [652.6862]
_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  4  0.1459  0.2595  0.9259  1.0
  Cu  Cu1  4  0.2136  0.7648  0.6422  1.0
  Cu  Cu2  2  0.0000  0.2679  0.5000  1.0
  Sn  Sn3  4  0.0743  0.7764  0.2240  1.0
  Se  Se4  4  0.0814  0.0326  0.7080  1.0
  Se  Se5  4  0.1481  0.4979  0.4432  1.0
  Se  Se6  4  0.2238  0.0327  0.1390  1.0
  Se  Se7  2  0.0000  0.4867  0.0000  1.0
]