data_Cu2GeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   127.93
_cell_angle_beta   127.93
_cell_angle_gamma   76.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2GeAs
_chemical_formula_sum   'Cu2 Ge1 As1'
_cell_volume   61.6
_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
  Cu  Cu1  1  0.0  0.05  0.83  1.0
  Cu  Cu2  1  0.05  0.0  0.83  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.66  1.0

data_Cu2GeAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   4.67
_cell_angle_alpha   90.0
_cell_angle_beta   128.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu2GeAs
_chemical_formula_sum   'Cu4 Ge2 As2'
_cell_volume   123.19
_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
  Cu  Cu0  4  0.19  0.03  0.22  1.0
  Ge  Ge1  2  0.0  0.0  0.0  1.0
  As  As2  2  0.34  0.0  0.34  1.0

Cu Cu Ge As