data_CaScP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   6.29
_cell_angle_alpha   147.26
_cell_angle_beta   147.26
_cell_angle_gamma   46.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScP
_chemical_formula_sum   'Ca1 Sc1 P1'
_cell_volume   72.68
_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  0.43  1.0
  Sc  Sc2  1  0.0  0.0  0.29  1.0
  P  P1  1  0.0  0.0  0.37  1.0

data_CaScP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   113.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaScP
_chemical_formula_sum   'Ca2 Sc2 P2'
_cell_volume   145.35
_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
  Ca  Ca0  2  0.43  0.0  0.43  1.0
  Sc  Sc1  2  0.29  0.0  0.29  1.0
  P  P2  2  0.37  0.0  0.37  1.0

Ca Sc P
Ca Sc P 0 2 o o o 1 2 o o o 