data_[Er12Ga4As2Se6]
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 [18.1131]
_cell_length_b [3.9936]
_cell_length_c [8.3592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6Ga2AsSe3]
_chemical_formula_sum '[Er12 Ga4 As2 Se6]'
_cell_volume [577.8932]
_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  0.0063  0.0000  0.2455  1.0
  Er  Er1  4  0.1626  0.5000  0.5966  1.0
  Er  Er2  4  0.1652  0.5000  0.0967  1.0
  Ga  Ga3  4  0.1734  0.0000  0.3540  1.0
  As  As4  2  0.0000  0.5000  0.0000  1.0
  Se  Se5  4  0.1627  0.0000  0.8450  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]