data_[Er12P2C4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  P  2.1900  1.0000  0.5500
  C  2.5500  0.7000  0.3000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.0761]
_cell_length_b [3.8106]
_cell_length_c [7.9137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4404]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6PC2Se3]
_chemical_formula_sum '[Er12 P2 C4 Se6]'
_cell_volume [496.3560]
_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  0.0184  0.0000  0.2511  1
  Er  Er1  4  0.1678  0.5000  0.1219  1
  Er  Er2  4  0.1786  0.5000  0.5579  1
  P  P3  2  0.0000  0.5000  0.0000  1
  Se  Se4  4  0.1623  0.0000  0.8322  1
  C  C5  4  0.1694  0.0000  0.3369  1
  Se  Se6  2  0.0000  0.5000  0.5000  1
]