data_CaGa2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.38
_cell_length_b   8.38
_cell_length_c   8.38
_cell_angle_alpha   27.3
_cell_angle_beta   27.3
_cell_angle_gamma   27.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGa2Te
_chemical_formula_sum   'Ca1 Ga2 Te1'
_cell_volume   109.21
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.0  0.0  0.35  1.0
  Ga  Ga2  1  0.0  0.0  0.84  1.0
  Te  Te3  1  0.0  0.0  0.09  1.0

data_CaGa2Te
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.85
_cell_length_b   3.95
_cell_length_c   8.38
_cell_angle_alpha   90.0
_cell_angle_beta   105.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaGa2Te
_chemical_formula_sum   'Ca2 Ga4 Te2'
_cell_volume   218.42
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Ga  Ga1  2  0.0  0.0  0.16  1.0
  Ga  Ga2  2  0.0  0.0  0.65  1.0
  Te  Te3  2  0.0  0.0  0.91  1.0

Ca Ga Ga Te
Ca Ga Ga Te 0 3 o o o 0 2 o o - 1 3 o o o 