data_CaP2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaP2Se
_chemical_formula_sum   'Ca1 P2 Se1'
_cell_volume   82.79
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.0  0.92  0.81  1.0
  P  P2  1  0.92  0.0  0.81  1.0
  Se  Se3  1  0.92  0.92  0.0  1.0

data_CaP2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaP2Se
_chemical_formula_sum   'Ca2 P4 Se2'
_cell_volume   165.59
_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'
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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  P  P1  4  0.46  0.46  0.81  1.0
  Se  Se2  2  0.42  0.5  -0.0  1.0

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