data_Ca2AlCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.19
_cell_angle_alpha   115.91
_cell_angle_beta   115.91
_cell_angle_gamma   35.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AlCo
_chemical_formula_sum   'Ca2 Al1 Co1'
_cell_volume   91.7
_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  Ca1  1  0.15  0.0  0.08  1.0
  Ca  Ca2  1  0.71  0.0  0.27  1.0
  Al  Al0  1  0.23  0.0  0.39  1.0
  Co  Co3  1  0.96  0.0  0.18  1.0

data_Ca2AlCo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   5.19
_cell_length_c   5.83
_cell_angle_alpha   115.91
_cell_angle_beta   107.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AlCo
_chemical_formula_sum   'Ca2 Al1 Co1'
_cell_volume   91.7
_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  0.08  0.15  1.0
  Ca  Ca1  1  0.0  0.27  0.71  1.0
  Al  Al2  1  0.0  0.39  0.23  1.0
  Co  Co3  1  0.0  0.18  0.96  1.0

Ca Ca Al Co