data_[Er12Zn2Se10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Zn  1.6500  1.3500  0.8800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0492]
_cell_length_b [12.1944]
_cell_length_c [7.0193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4755]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6ZnSe5]
_chemical_formula_sum '[Er12 Zn2 Se10]'
_cell_volume [568.8678]
_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  8  0.2410  0.1610  0.2412  1
  Er  Er1  4  0.2398  0.0000  0.7559  1
  Zn  Zn2  2  0.0000  0.0000  0.0000  1
  Se  Se3  4  0.0000  0.1727  0.5000  1
  Se  Se4  4  0.0000  0.3346  0.0000  1
  Se  Se5  2  0.0000  0.5000  0.5000  1
]