data_Ca2BiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   6.72
_cell_angle_alpha   105.93
_cell_angle_beta   105.93
_cell_angle_gamma   50.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BiP
_chemical_formula_sum   'Ca2 Bi1 P1'
_cell_volume   114.1
_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  0.88  0.0  0.31  1.0
  Ca  Ca2  1  0.75  0.0  0.09  1.0
  Bi  Bi0  1  0.32  0.0  0.2  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_Ca2BiP
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.8
_cell_length_c   6.72
_cell_angle_alpha   105.93
_cell_angle_beta   90.0
_cell_angle_gamma   115.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BiP
_chemical_formula_sum   'Ca2 Bi1 P1'
_cell_volume   114.1
_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  0.0  0.12  0.69  1.0
  Ca  Ca1  1  0.0  0.25  0.91  1.0
  Bi  Bi2  1  0.0  0.68  0.8  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Ca Ca Bi P