data_Ca2CrCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03
_cell_length_b   5.8
_cell_length_c   5.8
_cell_angle_alpha   46.26
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CrCo
_chemical_formula_sum   'Ca2 Cr1 Co1'
_cell_volume   97.97
_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  0.02  0.0  0.13  1.0
  Ca  Ca1  1  0.0  0.0  0.21  1.0
  Cr  Cr3  1  0.0  0.0  0.52  1.0
  Co  Co2  1  0.02  0.0  0.48  1.0

data_Ca2CrCo
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.03
_cell_length_b   4.56
_cell_length_c   5.8
_cell_angle_alpha   113.13
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CrCo
_chemical_formula_sum   'Ca2 Cr1 Co1'
_cell_volume   97.97
_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  0.21  0.21  1.0
  Ca  Ca1  1  0.98  0.13  0.13  1.0
  Cr  Cr2  1  0.0  0.52  0.52  1.0
  Co  Co3  1  0.98  0.48  0.48  1.0

Ca Ca Cr Co
Ca Ca Cr Co 0 1 o o o 2 3 o o o 