data_CrIn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06
_cell_length_b   4.28
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrIn2Se
_chemical_formula_sum   'Cr1 In2 Se1'
_cell_volume   93.66
_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
  In  In1  1  0.0  0.14  0.69  1.0
  In  In2  1  0.03  0.0  0.69  1.0
  Se  Se3  1  0.03  0.14  0.0  1.0

data_CrIn2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   4.28
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrIn2Se
_chemical_formula_sum   'Cr1 In2 Se1'
_cell_volume   93.66
_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
  In  In1  1  0.0  0.14  0.69  1.0
  In  In2  1  0.03  0.0  0.69  1.0
  Se  Se3  1  0.03  0.14  0.0  1.0

Cr In In Se
Cr In In Se 0 3 o o o 1 2 o o o 