data_CaB2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaB2P
_chemical_formula_sum   'Ca1 B2 P1'
_cell_volume   51.14
_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  Ca2  1  0.5  0.5  0.72  1.0
  B  B0  1  0.5  0.5  0.02  1.0
  B  B1  1  0.0  0.0  0.97  1.0
  P  P3  1  0.0  0.0  0.8  1.0

data_CaB2P
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   CaB2P
_chemical_formula_sum   'Ca1 B2 P1'
_cell_volume   51.14
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  0.5  0.5  0.72  1.0
  B  B1  1  0.0  0.0  0.97  1.0
  B  B2  1  0.5  0.5  0.02  1.0
  P  P3  1  0.0  0.0  0.8  1.0

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