data_[Sn4As3Se1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.2748]
_cell_length_b [7.1487]
_cell_length_c [7.1830]
_cell_angle_alpha [100.3705]
_cell_angle_beta [103.8320]
_cell_angle_gamma [92.8231]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sn4As3Se]
_chemical_formula_sum '[Sn4 As3 Se1]'
_cell_volume [208.6781]
_cell_formula_units_Z [1]
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
[
  Sn  Sn0  1  0.1636  0.7348  0.5097  1.0
  Sn  Sn1  1  0.4160  0.5003  0.0139  1.0
  Sn  Sn2  1  0.6451  0.2524  0.4988  1.0
  Sn  Sn3  1  0.9131  0.9885  0.0240  1.0
  As  As4  1  0.4700  0.8830  0.2445  1.0
  As  As5  1  0.7241  0.6359  0.7391  1.0
  As  As6  1  0.9736  0.3783  0.2264  1.0
  Se  Se7  1  0.2035  0.1332  0.7325  1.0
]