data_[Er3Te3Br3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Te  2.1000  1.4000  1.2933
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.2331]
_cell_length_b [22.3444]
_cell_length_c [8.3090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [ErTeBr]
_chemical_formula_sum '[Er3 Te3 Br3]'
_cell_volume [785.9186]
_cell_formula_units_Z [3]
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  2  0.0000  0.0916  0.5088  1
  Er  Er1  1  0.5000  0.0000  0.0647  1
  Te  Te2  2  0.0000  0.0971  0.1586  1
  Te  Te3  1  0.0000  0.0000  0.7814  1
  Br  Br4  2  0.5000  0.1643  0.5980  1
  Br  Br5  1  0.5000  0.0000  0.4257  1
]