data_Sc2TaP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   142.46
_cell_angle_beta   132.09
_cell_angle_gamma   62.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TaP
_chemical_formula_sum   'Sc2 Ta1 P1'
_cell_volume   74.82
_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
  Sc  Sc1  1  0.0  0.24  0.52  1.0
  Sc  Sc2  1  0.0  0.0  0.39  1.0
  Ta  Ta3  1  0.0  0.24  0.32  1.0
  P  P0  1  0.0  0.0  0.9  1.0

data_Sc2TaP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   4.48
_cell_length_c   5.51
_cell_angle_alpha   113.95
_cell_angle_beta   108.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TaP
_chemical_formula_sum   'Sc2 Ta1 P1'
_cell_volume   74.82
_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
  Sc  Sc0  1  0.0  0.39  0.39  1.0
  Sc  Sc1  1  0.76  0.29  0.29  1.0
  Ta  Ta2  1  0.76  0.09  0.09  1.0
  P  P3  1  0.0  0.9  0.9  1.0

Sc Sc Ta P