data_TaPSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   142.71
_cell_angle_beta   142.71
_cell_angle_gamma   53.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPSe
_chemical_formula_sum   'Ta1 P1 Se1'
_cell_volume   51.15
_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
  Ta  Ta2  1  0.0  0.0  0.04  1.0
  P  P0  1  0.0  0.0  0.26  1.0
  Se  Se1  1  0.0  0.0  0.96  1.0

data_TaPSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   116.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaPSe
_chemical_formula_sum   'Ta2 P2 Se2'
_cell_volume   102.3
_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
  Ta  Ta0  2  0.0  0.0  0.96  1.0
  P  P1  2  0.0  0.0  0.74  1.0
  Se  Se2  2  0.0  0.0  0.04  1.0

Ta P Se
Ta P Se 0 2 o o - 0 1 o o o 