data_[Er4Zr6Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Zr  1.3300  1.5500  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.1816]
_cell_length_b [7.6592]
_cell_length_c [6.6090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9501]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er2Zr3Se8]
_chemical_formula_sum '[Er4 Zr6 Se16]'
_cell_volume [686.6784]
_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  0.2472  0.0000  0.3232  1
  Zr  Zr1  4  0.0000  0.2525  0.0000  1
  Zr  Zr2  2  0.0000  0.0000  0.5000  1
  Se  Se3  8  0.1190  0.2497  0.4112  1
  Se  Se4  4  0.1105  0.5000  0.8991  1
  Se  Se5  4  0.1203  0.0000  0.9060  1
]