data_[Sr2In2Se4]
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 [P1]
_cell_length_a [4.2621]
_cell_length_b [7.8845]
_cell_length_c [8.8664]
_cell_angle_alpha [115.4040]
_cell_angle_beta [92.7528]
_cell_angle_gamma [99.4000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrInSe2]
_chemical_formula_sum '[Sr2 In2 Se4]'
_cell_volume [263.1840]
_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  1  0.5965  0.1092  0.5774  1.0
  Sr  Sr1  1  0.8183  0.7114  0.9405  1.0
  In  In2  1  0.3295  0.2825  0.1525  1.0
  In  In3  1  0.3570  0.5737  0.4818  1.0
  Se  Se4  1  0.2240  0.4279  0.6975  1.0
  Se  Se5  1  0.3923  0.9721  0.1928  1.0
  Se  Se6  1  0.8095  0.3155  0.9839  1.0
  Se  Se7  1  0.9626  0.8248  0.6237  1.0
]