data_KSiP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   6.36
_cell_angle_alpha   106.96
_cell_angle_beta   106.96
_cell_angle_gamma   43.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSiP2
_chemical_formula_sum   'K1 Si1 P2'
_cell_volume   89.31
_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
  K  K0  1  0.3  0.0  0.02  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  P  P1  1  0.85  0.0  0.69  1.0
  P  P2  1  0.74  0.0  0.35  1.0

data_KSiP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.63
_cell_length_c   6.36
_cell_angle_alpha   106.96
_cell_angle_beta   90.0
_cell_angle_gamma   111.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSiP2
_chemical_formula_sum   'K1 Si1 P2'
_cell_volume   89.31
_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
  K  K0  1  0.0  0.7  0.98  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.0  0.15  0.31  1.0
  P  P3  1  0.0  0.26  0.65  1.0

K Si P P
K Si P P 0 1 o o o 0 3 o o o 1 2 - o - 2 3 o o o 