data_[Er12P4C2Se6]
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 [17.3313]
_cell_length_b [3.8946]
_cell_length_c [8.0153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6453]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6P2CSe3]
_chemical_formula_sum '[Er12 P4 C2 Se6]'
_cell_volume [523.4443]
_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  0.0019  0.0000  0.2118  1.0
  Er  Er1  4  0.1476  0.5000  0.0838  1.0
  Er  Er2  4  0.1693  0.5000  0.5723  1.0
  P  P3  4  0.1657  0.0000  0.3314  1.0
  Se  Se4  4  0.1700  0.0000  0.8360  1.0
  C  C5  2  0.0000  0.5000  0.0000  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]