data_Ca(MgV)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.69
_cell_length_b   7.69
_cell_length_c   7.69
_cell_angle_alpha   151.39
_cell_angle_beta   151.39
_cell_angle_gamma   40.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(MgV)2
_chemical_formula_sum   'Ca1 Mg2 V2'
_cell_volume   104.25
_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
  Mg  Mg1  1  0.0  0.0  0.77  1.0
  Mg  Mg2  1  0.0  0.0  0.65  1.0
  V  V3  1  0.0  0.9  0.6  1.0
  V  V4  1  0.9  0.0  0.6  1.0

data_Ca(MgV)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   110.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca(MgV)2
_chemical_formula_sum   'Ca2 Mg4 V4'
_cell_volume   208.5
_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  2  0.0  0.0  0.0  1.0
  Mg  Mg1  2  0.0  0.0  0.23  1.0
  Mg  Mg2  2  0.0  0.0  0.35  1.0
  V  V3  4  0.45  0.45  0.3  1.0

Ca Mg Mg V V
Ca Mg Mg V V 0 1 o o - 1 4 - o o 1 3 o - o 2 4 - o o 2 3 o - o 3 4 - + o 