data_GeTe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   131.56
_cell_angle_beta   131.56
_cell_angle_gamma   70.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeTe2As
_chemical_formula_sum   'Ge1 Te2 As1'
_cell_volume   96.79
_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
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.3  0.0  0.28  1.0
  Te  Te3  1  0.0  0.3  0.28  1.0
  As  As0  1  0.0  0.0  0.57  1.0

data_GeTe2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.51
_cell_length_b   6.51
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   125.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GeTe2As
_chemical_formula_sum   'Ge2 Te4 As2'
_cell_volume   193.58
_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
  Ge  Ge0  2  0.0  0.0  0.0  1.0
  Te  Te1  4  0.35  0.65  0.98  1.0
  As  As2  2  0.0  0.0  0.57  1.0

Ge Te Te As
Ge Te Te As 0 2 o o o 0 1 o o o 0 3 o o o 0 3 o o - 1 3 + o o 1 3 o o o 1 3 o o - 2 3 o o o 2 3 o o - 2 3 o + o 