data_[Er6Tm1Sc1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Tm  1.2500  1.7500  1.0950
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0145]
_cell_length_b [6.0307]
_cell_length_c [6.9505]
_cell_angle_alpha [73.2124]
_cell_angle_beta [89.9664]
_cell_angle_gamma [80.2357]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Er6TmSc]
_chemical_formula_sum '[Er6 Tm1 Sc1]'
_cell_volume [237.5517]
_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  2  0.2471  0.5013  0.8755  1.0
  Er  Er1  2  0.2499  0.5042  0.3730  1.0
  Er  Er2  2  0.4999  0.9993  0.7520  1.0
  Tm  Tm3  1  0.0000  0.0000  0.5000  1.0
  Sc  Sc4  1  0.0000  0.0000  0.0000  1.0
]