data_CrBi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   3.86
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   95.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBi2Se
_chemical_formula_sum   'Cr1 Bi2 Se1'
_cell_volume   96.6
_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
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.2  0.93  0.41  1.0
  Bi  Bi1  1  0.71  0.93  0.6  1.0
  Se  Se3  1  0.67  0.0  0.51  1.0

data_CrBi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   3.86
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   95.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBi2Se
_chemical_formula_sum   'Cr1 Bi2 Se1'
_cell_volume   96.6
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.2  0.93  0.41  1.0
  Bi  Bi2  1  0.71  0.93  0.6  1.0
  Se  Se3  1  0.67  0.0  0.51  1.0

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