data_[Er2As2Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8899]
_cell_length_b [7.0508]
_cell_length_c [7.8115]
_cell_angle_alpha [86.1078]
_cell_angle_beta [87.3782]
_cell_angle_gamma [79.6155]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ErAsSe4]
_chemical_formula_sum '[Er2 As2 Se8]'
_cell_volume [372.1883]
_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  0.2014  0.6993  0.0590  1.0
  As  As1  2  0.3170  0.2642  0.8121  1.0
  Se  Se2  2  0.0644  0.5368  0.7570  1.0
  Se  Se3  2  0.1203  0.0232  0.7873  1.0
  Se  Se4  2  0.3955  0.7640  0.3567  1.0
  Se  Se5  2  0.4041  0.2835  0.0998  1.0
]