data_Ca2ZrGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.73
_cell_angle_alpha   132.28
_cell_angle_beta   132.28
_cell_angle_gamma   69.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrGe
_chemical_formula_sum   'Ca2 Zr1 Ge1'
_cell_volume   101.16
_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
  Ca  Ca1  1  0.32  0.0  0.35  1.0
  Zr  Zr3  1  0.0  0.32  0.35  1.0
  Ge  Ge2  1  0.0  0.0  0.7  1.0

data_Ca2ZrGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   5.73
_cell_angle_alpha   113.86
_cell_angle_beta   113.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrGe
_chemical_formula_sum   'Ca2 Zr1 Ge1'
_cell_volume   101.16
_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
  Ca  Ca1  1  0.35  0.03  0.03  1.0
  Zr  Zr2  1  0.03  0.35  0.03  1.0
  Ge  Ge3  1  0.7  0.7  0.7  1.0

Ca Ca Zr Ge
Ca Ca Zr Ge 0 2 o o o 0 3 o o - 0 1 o o o 