data_[Er2Sc2Se4]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [4.1045]
_cell_length_b [8.8409]
_cell_length_c [6.2551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [ErScSe2]
_chemical_formula_sum '[Er2 Sc2 Se4]'
_cell_volume [226.9799]
_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  0.0000  0.9065  0.9309  1
  Sc  Sc1  2  0.0000  0.3411  0.8003  1
  Se  Se2  2  0.0000  0.1752  0.1450  1
  Se  Se3  2  0.0000  0.5924  0.0572  1
]