data_[Sr10In2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.6707]
_cell_length_b [13.2813]
_cell_length_c [7.6706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4482]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr5InSe6]
_chemical_formula_sum '[Sr10 In2 Se12]'
_cell_volume [736.8668]
_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
[
  Sr  Sr0  4  0.0000  0.1654  0.5000  1.0
  Sr  Sr1  4  0.0000  0.3330  0.0000  1.0
  Sr  Sr2  2  0.0000  0.5000  0.5000  1.0
  In  In3  2  0.0000  0.0000  0.0000  1.0
  Se  Se4  8  0.2471  0.1640  0.2479  1.0
  Se  Se5  4  0.2467  0.0000  0.7536  1.0
]