data_CaBi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   5.95
_cell_angle_alpha   131.54
_cell_angle_beta   131.54
_cell_angle_gamma   70.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBi2Se
_chemical_formula_sum   'Ca1 Bi2 Se1'
_cell_volume   115.71
_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  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.85  1.0
  Bi  Bi1  1  0.0  0.44  0.42  1.0
  Se  Se3  1  0.44  0.0  0.42  1.0

data_CaBi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   5.95
_cell_angle_alpha   114.23
_cell_angle_beta   114.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBi2Se
_chemical_formula_sum   'Ca1 Bi2 Se1'
_cell_volume   115.71
_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  0.0  0.0  1.0
  Bi  Bi1  1  0.85  0.85  0.85  1.0
  Bi  Bi2  1  0.98  0.42  0.98  1.0
  Se  Se3  1  0.42  0.98  0.98  1.0

Ca Bi Bi Se
Ca Bi Bi Se 0 1 o o - 0 2 o o o 0 3 o o o 1 2 o - o 1 2 o o + 1 3 o o + 1 3 - o o 