data_Ca2CoGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   133.08
_cell_angle_beta   133.08
_cell_angle_gamma   68.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CoGe
_chemical_formula_sum   'Ca2 Co1 Ge1'
_cell_volume   84.81
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.17  0.0  0.25  1.0
  Co  Co2  1  0.0  0.0  0.5  1.0
  Ge  Ge3  1  0.0  0.17  0.25  1.0

data_Ca2CoGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   5.45
_cell_angle_alpha   113.46
_cell_angle_beta   113.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CoGe
_chemical_formula_sum   'Ca2 Co1 Ge1'
_cell_volume   84.81
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.75  0.0  0.92  1.0
  Co  Co2  1  0.5  0.0  0.5  1.0
  Ge  Ge3  1  0.92  0.17  0.92  1.0

Ca Ca Co Ge