data_[Er12Ga2As4Se6]
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
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.8338]
_cell_length_b [4.0301]
_cell_length_c [8.2552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3643]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6GaAs2Se3]
_chemical_formula_sum '[Er12 Ga2 As4 Se6]'
_cell_volume [577.2563]
_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  0.0016  0.0000  0.2447  1.0
  Er  Er1  4  0.1627  0.5000  0.0880  1.0
  Er  Er2  4  0.1701  0.5000  0.5769  1.0
  Ga  Ga3  2  0.0000  0.5000  0.0000  1.0
  As  As4  4  0.1670  0.0000  0.3350  1.0
  Se  Se5  4  0.1691  0.0000  0.8320  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]