data_TaAs2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.98
_cell_length_b   8.98
_cell_length_c   8.98
_cell_angle_alpha   19.65
_cell_angle_beta   19.65
_cell_angle_gamma   19.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAs2P
_chemical_formula_sum   'Ta1 As2 P1'
_cell_volume   71.69
_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  Ta3  1  0.0  0.0  0.21  1.0
  As  As0  1  0.0  0.0  0.97  1.0
  As  As1  1  0.0  0.0  0.45  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_TaAs2P
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.31
_cell_length_b   3.07
_cell_length_c   8.98
_cell_angle_alpha   90.0
_cell_angle_beta   101.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaAs2P
_chemical_formula_sum   'Ta2 As4 P2'
_cell_volume   143.38
_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  0.79  1.0
  As  As1  2  0.0  0.0  0.03  1.0
  As  As2  2  0.0  0.0  0.55  1.0
  P  P3  2  0.0  0.0  0.0  1.0

Ta As As P
Ta As As P 0 3 o o o 0 1 o o - 0 2 o o o 1 3 o o + 