data_CrAsP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   142.4
_cell_angle_beta   142.4
_cell_angle_gamma   54.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAsP2
_chemical_formula_sum   'Cr1 As1 P2'
_cell_volume   63.0
_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
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.93  1.0
  P  P2  1  0.79  0.0  0.47  1.0
  P  P3  1  0.0  0.79  0.47  1.0

data_CrAsP2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   117.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrAsP2
_chemical_formula_sum   'Cr2 As2 P4'
_cell_volume   126.0
_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
  Cr  Cr0  2  0.0  0.0  0.0  1.0
  As  As1  2  0.0  0.0  0.07  1.0
  P  P2  4  0.39  0.39  0.32  1.0

Cr As P P
Cr As P P 0 1 o o - 2 3 + - o 