data_GaP2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   4.46
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaP2Se
_chemical_formula_sum   'Ga1 P2 Se1'
_cell_volume   64.95
_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
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.42  0.23  0.2  1.0
  P  P2  1  0.42  0.23  0.93  1.0
  Se  Se3  1  0.0  0.0  0.57  1.0

data_GaP2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.46
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaP2Se
_chemical_formula_sum   'Ga1 P2 Se1'
_cell_volume   64.95
_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
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.42  0.23  0.2  1.0
  P  P2  1  0.42  0.23  0.93  1.0
  Se  Se3  1  0.0  0.0  0.57  1.0

Ga P P Se
Ga P P Se 0 2 - o - 0 2 o o - 0 1 o o o 0 3 o o o 0 3 o o - 1 2 o o - 1 3 + o o 1 3 o o o 2 3 + o o 2 3 o o o 3 3 + o o 