data_Zr2GeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   40.57
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2GeAs
_chemical_formula_sum   'Zr2 Ge1 As1'
_cell_volume   77.81
_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
  Zr  Zr2  1  0.0  0.0  0.87  1.0
  Zr  Zr3  1  0.12  0.0  0.58  1.0
  Ge  Ge1  1  0.0  0.0  0.16  1.0
  As  As0  1  0.12  0.0  0.3  1.0

data_Zr2GeAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   4.24
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   110.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2GeAs
_chemical_formula_sum   'Zr2 Ge1 As1'
_cell_volume   77.81
_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
  Zr  Zr0  1  0.13  0.0  0.13  1.0
  Zr  Zr1  1  0.42  0.12  0.42  1.0
  Ge  Ge2  1  0.84  0.0  0.84  1.0
  As  As3  1  0.7  0.12  0.7  1.0

Zr Zr Ge As
Zr Zr Ge As 0 1 o o o 0 2 o o + 1 3 o o o 2 3 o o o 