data_InAsCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   7.11
_cell_angle_alpha   152.64
_cell_angle_beta   152.64
_cell_angle_gamma   39.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAsCl
_chemical_formula_sum   'In1 As1 Cl1'
_cell_volume   75.82
_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
  In  In2  1  0.0  0.0  0.93  1.0
  As  As0  1  0.0  0.0  0.47  1.0
  Cl  Cl1  1  0.0  0.0  0.99  1.0

data_InAsCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   109.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   InAsCl
_chemical_formula_sum   'In2 As2 Cl2'
_cell_volume   151.63
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  In  In0  2  0.43  0.5  0.93  1.0
  As  As1  2  0.47  0.0  0.47  1.0
  Cl  Cl2  2  0.49  0.5  0.99  1.0

In As Cl
In As Cl 0 2 o o o 0 1 o o + 0 1 o o o 1 1 + o + 1 1 o + + 1 2 o o - 1 2 o o o 