data_Ca2InSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   3.59
_cell_length_c   8.33
_cell_angle_alpha   90.0
_cell_angle_beta   91.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2InSe
_chemical_formula_sum   'Ca2 In1 Se1'
_cell_volume   107.96
_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  0.72  0.8  0.78  1.0
  Ca  Ca1  1  0.65  0.8  0.54  1.0
  In  In2  1  0.88  0.0  0.16  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Ca2InSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   3.61
_cell_length_c   8.33
_cell_angle_alpha   91.64
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2InSe
_chemical_formula_sum   'Ca2 In1 Se1'
_cell_volume   107.96
_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  0.2  0.28  0.22  1.0
  Ca  Ca1  1  0.2  0.35  0.46  1.0
  In  In2  1  0.0  0.12  0.84  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Ca Ca In Se
Ca Ca In Se 0 1 o o o 0 3 + + + 2 3 + o o 