data_CaNiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   140.05
_cell_angle_beta   133.34
_cell_angle_gamma   63.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiBi
_chemical_formula_sum   'Ca1 Ni1 Bi1'
_cell_volume   69.36
_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  0.0  0.0  0.09  1.0
  Ni  Ni2  1  0.0  0.0  1.0  1.0
  Bi  Bi0  1  0.0  0.0  0.04  1.0

data_CaNiBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   4.21
_cell_length_c   5.32
_cell_angle_alpha   113.33
_cell_angle_beta   109.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiBi
_chemical_formula_sum   'Ca1 Ni1 Bi1'
_cell_volume   69.36
_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  0.09  0.09  1.0
  Ni  Ni1  1  0.0  1.0  1.0  1.0
  Bi  Bi2  1  0.0  0.04  0.04  1.0

Ca Ni Bi
Ca Ni Bi 0 2 o o o 1 2 o o + 