data_CaBP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85
_cell_length_b   5.44
_cell_length_c   4.78
_cell_angle_alpha   83.84
_cell_angle_beta   52.21
_cell_angle_gamma   43.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBP
_chemical_formula_sum   'Ca1 B1 P1'
_cell_volume   77.62
_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  Ca1  1  0.67  0.48  0.84  1.0
  B  B0  1  0.67  0.48  0.98  1.0
  P  P2  1  0.67  0.48  0.91  1.0

data_CaBP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.34
_cell_length_b   10.36
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   110.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaBP
_chemical_formula_sum   'Ca2 B2 P2'
_cell_volume   155.25
_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  0.17  0.5  0.51  1.0
  B  B1  2  0.17  0.5  0.65  1.0
  P  P2  2  0.17  0.5  0.58  1.0

Ca B P