data_BaSc2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   5.83
_cell_angle_alpha   116.27
_cell_angle_beta   116.27
_cell_angle_gamma   32.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2P
_chemical_formula_sum   'Ba1 Sc2 P1'
_cell_volume   109.96
_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
  Ba  Ba0  1  0.73  0.0  0.59  1.0
  Sc  Sc2  1  0.79  0.0  0.89  1.0
  Sc  Sc3  1  0.66  0.0  0.29  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_BaSc2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   5.83
_cell_length_c   6.32
_cell_angle_alpha   116.27
_cell_angle_beta   106.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2P
_chemical_formula_sum   'Ba1 Sc2 P1'
_cell_volume   109.96
_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
  Ba  Ba0  1  0.0  0.59  0.73  1.0
  Sc  Sc1  1  0.0  0.29  0.66  1.0
  Sc  Sc2  1  0.0  0.89  0.79  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Ba Sc Sc P