data_[Sn6As4]
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
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [20.1010]
_cell_length_b [3.4438]
_cell_length_c [20.1010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Sn3As2]
_chemical_formula_sum '[Sn6 As4]'
_cell_volume [1205.0305]
_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
[
  Sn  Sn0  1  0.3459  0.5000  0.8696  1
  Sn  Sn1  1  0.4464  0.0000  0.0108  1
  Sn  Sn2  1  0.5449  0.5000  0.2165  1
  Sn  Sn3  1  0.6149  0.0000  0.1099  1
  Sn  Sn4  1  0.6265  0.5000  0.9852  1
  Sn  Sn5  1  0.6416  0.0000  0.8552  1
  As  As6  1  0.3922  0.5000  0.1029  1
  As  As7  1  0.4253  0.0000  0.2080  1
  As  As8  1  0.4791  0.5000  0.8636  1
  As  As9  1  0.4832  0.0000  0.7782  1
]