data_GaTeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14
_cell_length_b   5.85
_cell_length_c   28.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaTeCl
_chemical_formula_sum   'Ga2 Te2 Cl2'
_cell_volume   698.73
_cell_formula_units_Z   2
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
  Ga  Ga0  1  0.5  0.52  0.11  1.0
  Ga  Ga1  1  0.0  0.02  0.17  1.0
  Te  Te2  1  0.0  0.25  0.09  1.0
  Te  Te3  1  0.5  0.75  0.19  1.0
  Cl  Cl4  1  0.5  0.77  0.05  1.0
  Cl  Cl5  1  0.0  0.27  0.23  1.0

Ga Ga Te Te Cl Cl 0 2 o o o 0 2 + o o 0 4 o o o 0 3 o o o 1 3 - - o 1 3 o - o 1 2 o o o 1 5 o o o 
data_GaTeCl
_symmetry_space_group_name_H-M   Pmn2_1
_cell_length_a   4.14
_cell_length_b   28.91
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   31
_chemical_formula_structural   GaTeCl
_chemical_formula_sum   'Ga2 Te2 Cl2'
_cell_volume   698.73
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x+1/2, -y, z+1/2'
  3  '-x, y, z'
  4  'x+1/2, -y, z+1/2'
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
  Ga  Ga0  2  0.0  0.47  0.02  1.0
  Te  Te1  2  0.0  0.55  0.25  1.0
  Cl  Cl2  2  0.0  0.41  0.27  1.0
