data_Ca2CoCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.38
_cell_length_b   8.38
_cell_length_c   8.38
_cell_angle_alpha   25.17
_cell_angle_beta   25.17
_cell_angle_gamma   25.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CoCu
_chemical_formula_sum   'Ca2 Co1 Cu1'
_cell_volume   93.73
_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  0.1  1.0
  Ca  Ca1  1  0.0  0.0  0.24  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.17  1.0

data_Ca2CoCu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.33
_cell_length_b   3.65
_cell_length_c   8.38
_cell_angle_alpha   90.0
_cell_angle_beta   104.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2CoCu
_chemical_formula_sum   'Ca4 Co2 Cu2'
_cell_volume   187.46
_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
  Ca  Ca0  2  0.0  0.0  0.76  1.0
  Ca  Ca1  2  0.0  0.0  0.9  1.0
  Co  Co2  2  0.0  0.0  0.0  1.0
  Cu  Cu3  2  0.0  0.0  0.83  1.0

Ca Ca Co Cu
Ca Ca Co Cu 0 3 o o o 0 2 o o o 1 3 o o o 