data_[Sr6Sm4Er2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Sm  1.1700  1.8500  1.2290
  Er  1.2400  1.7500  1.0300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3096]
_cell_length_b [12.6830]
_cell_length_c [7.5244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9134]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr3Sm2ErSe6]
_chemical_formula_sum '[Sr6 Sm4 Er2 Se12]'
_cell_volume [659.9049]
_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  0.1687  0.5000  1.0
  Sr  Sr1  2  0.0000  0.5000  0.5000  1.0
  Sm  Sm2  4  0.0000  0.3346  0.0000  1.0
  Er  Er3  2  0.0000  0.0000  0.0000  1.0
  Se  Se4  8  0.2406  0.1629  0.2332  1.0
  Se  Se5  4  0.2467  0.0000  0.7650  1.0
]