data_[Er2Sc2C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Sc  1.3600  1.6000  0.8850
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.9623]
_cell_length_b [3.4246]
_cell_length_c [6.0048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3678]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ErScC]
_chemical_formula_sum '[Er2 Sc2 C2]'
_cell_volume [121.5959]
_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  2  0.3868  0.2500  0.2718  1.0
  Sc  Sc1  2  0.1067  0.2500  0.7019  1.0
  C  C2  2  0.2420  0.7500  0.5011  1.0
]