data_ZrScP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   142.96
_cell_angle_beta   142.96
_cell_angle_gamma   53.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScP
_chemical_formula_sum   'Zr1 Sc1 P1'
_cell_volume   56.89
_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
  Zr  Zr2  1  0.0  0.0  0.27  1.0
  Sc  Sc1  1  0.0  0.0  0.36  1.0
  P  P0  1  0.0  0.0  0.03  1.0

data_ZrScP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   116.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrScP
_chemical_formula_sum   'Zr2 Sc2 P2'
_cell_volume   113.78
_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
  Zr  Zr0  2  0.27  0.0  0.27  1.0
  Sc  Sc1  2  0.36  0.0  0.36  1.0
  P  P2  2  0.03  0.0  0.03  1.0

Zr Sc P
Zr Sc P 0 1 o o o 0 2 o o o 