data_CaBi2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47
_cell_length_b   6.42
_cell_length_c   4.5
_cell_angle_alpha   70.05
_cell_angle_beta   69.05
_cell_angle_gamma   40.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBi2P
_chemical_formula_sum   'Ca1 Bi2 P1'
_cell_volume   113.61
_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  0.14  0.23  0.6  1.0
  Bi  Bi0  1  0.14  0.61  0.8  1.0
  Bi  Bi1  1  0.0  0.61  0.8  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_CaBi2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   6.42
_cell_angle_alpha   109.95
_cell_angle_beta   109.95
_cell_angle_gamma   91.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBi2P
_chemical_formula_sum   'Ca1 Bi2 P1'
_cell_volume   113.61
_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  Ca0  1  0.14  0.4  0.37  1.0
  Bi  Bi1  1  0.0  0.2  0.61  1.0
  Bi  Bi2  1  0.14  0.2  0.76  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Ca Bi Bi P
Ca Bi Bi P 0 3 o o + 0 2 o o o 1 2 o o o 1 3 o + + 