data_ZrIn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   5.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIn2Se
_chemical_formula_sum   'Zr1 In2 Se1'
_cell_volume   100.21
_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
  Zr  Zr3  1  0.0  0.0  0.8  1.0
  In  In0  1  0.89  0.0  0.19  1.0
  In  In1  1  0.89  0.0  0.42  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_ZrIn2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   5.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIn2Se
_chemical_formula_sum   'Zr1 In2 Se1'
_cell_volume   100.21
_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
  Zr  Zr0  1  0.0  0.0  0.8  1.0
  In  In1  1  0.89  0.0  0.19  1.0
  In  In2  1  0.89  0.0  0.42  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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