data_[Er4B4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.6396]
_cell_length_b [5.5954]
_cell_length_c [7.2538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5416]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ErBSe]
_chemical_formula_sum '[Er4 B4 Se4]'
_cell_volume [224.2717]
_cell_formula_units_Z [4]
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  4  0.1964  0.5000  0.2205  1
  B  B1  4  0.0000  0.1422  0.0000  1
  Se  Se2  4  0.2227  0.0000  0.3418  1
]