data_[Er16As4C6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  As  2.1800  1.1500  0.6600
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9623]
_cell_length_b [7.1960]
_cell_length_c [6.2971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5549]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er8As2C3]
_chemical_formula_sum '[Er16 As4 C6]'
_cell_volume [603.2137]
_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  8  0.1013  0.2391  0.3951  1.0
  Er  Er1  4  0.0974  0.0000  0.9015  1.0
  Er  Er2  4  0.0987  0.5000  0.9088  1.0
  As  As3  4  0.2455  0.5000  0.6752  1.0
  C  C4  4  0.0000  0.2544  0.0000  1.0
  C  C5  2  0.0000  0.0000  0.5000  1.0
]