data_[Sr2B8Se14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [14.1170]
_cell_length_b [5.8819]
_cell_length_c [5.6801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [SrB4Se7]
_chemical_formula_sum '[Sr2 B8 Se14]'
_cell_volume [471.6395]
_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  2  0.0000  0.1822  0.9792  1
  B  B1  4  0.1233  0.6716  0.5973  1
  B  B2  4  0.2479  0.1740  0.5801  1
  Se  Se3  4  0.1224  0.3328  0.5019  1
  Se  Se4  4  0.1233  0.7145  0.9601  1
  Se  Se5  4  0.2430  0.8357  0.4603  1
  Se  Se6  2  0.0000  0.8253  0.4762  1
]