data_AsPtSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   10.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsPtSe2
_chemical_formula_sum   'As1 Pt1 Se2'
_cell_volume   86.62
_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
  As  As0  1  0.0  0.0  0.56  1.0
  Pt  Pt1  1  0.0  0.0  0.86  1.0
  Se  Se2  1  0.0  0.0  0.72  1.0
  Se  Se3  1  0.0  0.0  0.63  1.0

data_AsPtSe2
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   10.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   AsPtSe2
_chemical_formula_sum   'As1 Pt1 Se2'
_cell_volume   86.65
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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
  As  As0  1  0.0  0.0  0.56  1.0
  Pt  Pt1  1  0.0  0.0  0.86  1.0
  Se  Se2  1  0.0  0.0  0.63  1.0
  Se  Se3  1  0.0  0.0  0.72  1.0

As Pt Se Se
As Pt Se Se 0 3 o o o 1 2 o o o 2 3 o o o 