data_InMoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16
_cell_length_b   7.16
_cell_length_c   5.08
_cell_angle_alpha   108.86
_cell_angle_beta   108.86
_cell_angle_gamma   26.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InMoBr2
_chemical_formula_sum   'In1 Mo1 Br2'
_cell_volume   108.6
_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
  In  In2  1  0.13  0.0  0.4  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.36  0.0  0.95  1.0
  Br  Br1  1  0.9  0.0  0.84  1.0

data_InMoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   5.08
_cell_length_c   7.16
_cell_angle_alpha   108.86
_cell_angle_beta   103.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InMoBr2
_chemical_formula_sum   'In1 Mo1 Br2'
_cell_volume   108.6
_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
  In  In0  1  0.0  0.4  0.13  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.84  0.9  1.0
  Br  Br3  1  0.0  0.95  0.36  1.0

In Mo Br Br
In Mo Br Br 0 1 o o o 0 2 o o o 0 2 o o - 1 3 - o - 1 2 o o - 2 2 + - o 2 3 - o o 