data_Ca2MgV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   5.55
_cell_angle_alpha   112.28
_cell_angle_beta   112.28
_cell_angle_gamma   35.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgV
_chemical_formula_sum   'Ca2 Mg1 V1'
_cell_volume   115.8
_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  0.58  0.0  0.88  1.0
  Ca  Ca1  1  0.54  0.0  0.42  1.0
  Mg  Mg2  1  0.22  0.0  0.6  1.0
  V  V3  1  0.08  0.0  0.84  1.0

data_Ca2MgV
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   5.55
_cell_length_c   6.28
_cell_angle_alpha   112.28
_cell_angle_beta   107.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgV
_chemical_formula_sum   'Ca2 Mg1 V1'
_cell_volume   115.8
_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  0.42  0.54  1.0
  Ca  Ca1  1  0.0  0.88  0.58  1.0
  Mg  Mg2  1  0.0  0.6  0.22  1.0
  V  V3  1  0.0  0.84  0.08  1.0

Ca Ca Mg V