data_Ca2ScP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63
_cell_length_b   8.63
_cell_length_c   8.63
_cell_angle_alpha   156.32
_cell_angle_beta   153.72
_cell_angle_gamma   35.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScP
_chemical_formula_sum   'Ca2 Sc1 P1'
_cell_volume   114.32
_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  0.77  0.0  0.7  1.0
  Ca  Ca1  1  0.0  0.96  0.52  1.0
  Sc  Sc3  1  0.0  0.0  0.22  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_Ca2ScP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   3.93
_cell_length_c   8.63
_cell_angle_alpha   103.14
_cell_angle_beta   101.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScP
_chemical_formula_sum   'Ca2 Sc1 P1'
_cell_volume   114.32
_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  0.08  0.3  0.08  1.0
  Ca  Ca1  1  0.48  0.44  0.44  1.0
  Sc  Sc2  1  0.78  0.78  0.78  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Ca Ca Sc P
Ca Ca Sc P 0 3 + o + 0 1 + - o 1 2 o + o 1 1 o + + 2 3 o o o 