data_[Er24Cu3P9Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.9756]
_cell_length_b [7.9756]
_cell_length_c [19.8756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Er8CuP3Se4]
_chemical_formula_sum '[Er24 Cu3 P9 Se12]'
_cell_volume [1094.9023]
_cell_formula_units_Z [3]
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  18  0.0011  0.5006  0.7555  1
  Er  Er1  6  0.0000  0.0000  0.2424  1
  Cu  Cu2  3  0.0000  0.0000  0.5000  1
  P  P3  9  0.0000  0.5000  0.5000  1
  Se  Se4  9  0.0000  0.5000  0.0000  1
  Se  Se5  3  -0.0000  -0.0000  0.0000  1
]