data_[Er12Si2P4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Si  1.9000  1.1000  0.5400
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.6466]
_cell_length_b [4.0168]
_cell_length_c [8.1019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0275]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6SiP2Se3]
_chemical_formula_sum '[Er12 Si2 P4 Se6]'
_cell_volume [557.1638]
_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
[
  Er  Er0  4  0.0041  0.0000  0.2407  1
  Er  Er1  4  0.1624  0.5000  0.0949  1
  Er  Er2  4  0.1716  0.5000  0.5715  1
  Si  Si3  2  0.0000  0.5000  0.0000  1
  P  P4  4  0.1674  0.0000  0.3350  1
  Se  Se5  4  0.1676  0.0000  0.8322  1
  Se  Se6  2  0.0000  0.5000  0.5000  1
]