data_Ca2MgCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   4.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgCo
_chemical_formula_sum   'Ca2 Mg1 Co1'
_cell_volume   104.2
_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  0.53  0.04  1.0
  Ca  Ca1  1  0.53  0.0  0.04  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Co  Co2  1  0.53  0.53  0.0  1.0

data_Ca2MgCo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.16
_cell_length_b   7.16
_cell_length_c   4.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2MgCo
_chemical_formula_sum   'Ca4 Mg2 Co2'
_cell_volume   208.39
_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  4  0.26  0.26  0.04  1.0
  Mg  Mg1  2  0.0  0.0  0.0  1.0
  Co  Co2  2  0.03  0.5  0.0  1.0

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