data_Ca4Cu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4Cu3
_chemical_formula_sum   'Ca4 Cu3'
_cell_volume   172.99
_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  0.58  1.0
  Ca  Ca1  1  0.0  0.0  0.64  1.0
  Ca  Ca2  1  0.0  0.27  0.0  1.0
  Ca  Ca3  1  0.83  0.64  0.0  1.0
  Cu  Cu4  1  0.42  0.45  0.11  1.0
  Cu  Cu5  1  0.83  0.0  0.11  1.0
  Cu  Cu6  1  0.58  0.45  0.11  1.0

data_Ca4Cu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4Cu3
_chemical_formula_sum   'Ca4 Cu3'
_cell_volume   172.99
_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  0.58  1.0
  Ca  Ca1  1  0.0  0.0  0.64  1.0
  Ca  Ca2  1  0.0  0.27  -0.0  1.0
  Ca  Ca3  1  0.83  0.64  -0.0  1.0
  Cu  Cu4  1  0.42  0.45  0.11  1.0
  Cu  Cu5  1  0.58  0.45  0.11  1.0
  Cu  Cu6  1  0.83  0.0  0.11  1.0

Ca Ca Ca Ca Cu Cu Cu