data_[Er1Ti1Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Ti  1.5400  1.4000  0.8517
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [6.5767]
_cell_length_b [6.5767]
_cell_length_c [17.8639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [ErTiCl6]
_chemical_formula_sum '[Er1 Ti1 Cl6]'
_cell_volume [669.1446]
_cell_formula_units_Z [1]
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  1  0.6667  0.3333  0.5000  1
  Ti  Ti1  1  0.0000  0.0000  0.5000  1
  Cl  Cl2  6  0.3121  0.0224  0.5802  1
]