data_CaMn2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.61
_cell_length_b   4.5
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   100.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2Co
_chemical_formula_sum   'Ca1 Mn2 Co1'
_cell_volume   57.96
_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
  Mn  Mn2  1  0.97  0.25  0.34  1.0
  Mn  Mn3  1  0.69  0.25  0.6  1.0
  Co  Co1  1  0.83  0.0  0.47  1.0

data_CaMn2Co
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.61
_cell_length_b   4.5
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   100.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2Co
_chemical_formula_sum   'Ca1 Mn2 Co1'
_cell_volume   57.96
_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
  Mn  Mn1  1  0.69  0.25  0.6  1.0
  Mn  Mn2  1  0.97  0.25  0.34  1.0
  Co  Co3  1  0.83  0.0  0.47  1.0

Ca Mn Mn Co
Ca Mn Mn Co 0 3 - o - 0 3 - o o 0 2 - o - 0 1 - o o 0 0 + o o 1 3 o o o 1 2 o o o 2 3 o o o 