data_Ga2As2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.54
_cell_length_b   8.54
_cell_length_c   8.54
_cell_angle_alpha   157.05
_cell_angle_beta   157.05
_cell_angle_gamma   32.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2As2Os
_chemical_formula_sum   'Ga2 As2 Os1'
_cell_volume   94.52
_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
  Ga  Ga2  1  0.0  0.0  0.52  1.0
  Ga  Ga3  1  0.0  0.0  0.86  1.0
  As  As0  1  0.0  0.7  0.1  1.0
  As  As1  1  0.7  0.0  0.1  1.0
  Os  Os4  1  0.0  0.0  0.0  1.0

data_Ga2As2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   106.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ga2As2Os
_chemical_formula_sum   'Ga4 As4 Os2'
_cell_volume   189.03
_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
  Ga  Ga0  2  0.02  0.5  0.52  1.0
  Ga  Ga1  2  0.36  0.5  0.86  1.0
  As  As2  4  0.25  0.15  0.4  1.0
  Os  Os3  2  0.0  0.0  0.0  1.0

Ga Ga As As Os
Ga Ga As As Os 0 3 - o o 0 2 o - o 1 4 o o + 2 3 - + o 