data_ErSeI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   5.57
_cell_length_c   29.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErSeI
_chemical_formula_sum   'Er2 Se2 I2'
_cell_volume   692.01
_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  1  0.67  0.87  0.2  1.0
  Er  Er1  1  0.17  0.37  0.13  1.0
  Se  Se2  1  0.67  0.37  0.19  1.0
  Se  Se3  1  0.17  0.87  0.14  1.0
  I  I4  1  0.17  0.87  0.28  1.0
  I  I5  1  0.67  0.37  0.05  1.0

Er Er Se Se I I 0 3 o o o 0 3 + o o 0 4 o o o 0 4 + o o 0 2 o o o 0 2 o + o 1 5 - o o 1 5 o o o 1 2 - o o 1 2 o o o 1 3 o - o 1 3 o o o 
data_ErSeI
_symmetry_space_group_name_H-M   Pmmn
_cell_length_a   4.17
_cell_length_b   5.57
_cell_length_c   29.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   59
_chemical_formula_structural   ErSeI
_chemical_formula_sum   'Er2 Se2 I2'
_cell_volume   692.01
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  'x+1/2, -y+1/2, -z'
  4  '-x+1/2, y+1/2, -z'
  5  '-x+1/2, -y+1/2, -z'
  6  'x+1/2, y+1/2, -z'
  7  '-x, y, z'
  8  '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  0.0  0.0  0.96  1.0
  Se  Se1  2  0.0  0.5  0.97  1.0
  I  I2  2  0.0  0.5  0.11  1.0
