data_CaTaP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaP2
_chemical_formula_sum   'Ca1 Ta1 P2'
_cell_volume   84.27
_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  0.63  1.0
  Ta  Ta3  1  0.38  0.0  0.89  1.0
  P  P1  1  0.38  0.0  0.08  1.0
  P  P2  1  0.0  0.0  0.79  1.0

data_CaTaP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaP2
_chemical_formula_sum   'Ca1 Ta1 P2'
_cell_volume   84.27
_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  0.63  1.0
  Ta  Ta1  1  0.38  0.0  0.89  1.0
  P  P2  1  0.0  0.0  0.79  1.0
  P  P3  1  0.38  0.0  0.08  1.0

Ca Ta P P
Ca Ta P P 0 3 o o o 1 3 o o o 1 2 o o + 