data_[Er3P1Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.9571]
_cell_length_b [9.2204]
_cell_length_c [18.1205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Er3PSe3]
_chemical_formula_sum '[Er3 P1 Se3]'
_cell_volume [661.1529]
_cell_formula_units_Z [1]
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  0.5000  0.2995  0.5300  1
  Er  Er1  1  0.0000  0.0000  0.4508  1
  P  P2  1  0.5000  0.0000  0.5496  1
  Se  Se3  2  0.0000  0.2871  0.4225  1
  Se  Se4  1  0.0000  0.5000  0.5947  1
]