data_[Er12Ga4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.1307]
_cell_length_b [13.8561]
_cell_length_c [6.7272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Er3GaSe6]
_chemical_formula_sum '[Er12 Ga4 Se24]'
_cell_volume [1037.5249]
_cell_formula_units_Z [4]
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  0.1839  0.0979  0.9852  1.0
  Er  Er1  4  0.0000  0.4043  0.8852  1.0
  Ga  Ga2  4  0.0000  0.2026  0.5202  1.0
  Se  Se3  8  0.1631  0.4659  0.1833  1.0
  Se  Se4  8  0.1687  0.2690  0.7061  1.0
  Se  Se5  4  0.0000  0.0390  0.6701  1.0
  Se  Se6  4  0.0000  0.2186  0.1608  1.0
]