data_Mg2CuSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   6.1
_cell_angle_alpha   100.55
_cell_angle_beta   100.55
_cell_angle_gamma   42.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CuSb
_chemical_formula_sum   'Mg2 Cu1 Sb1'
_cell_volume   85.13
_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
  Mg  Mg1  1  0.29  0.0  0.73  1.0
  Mg  Mg2  1  0.07  0.0  0.26  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.68  0.0  0.99  1.0

data_Mg2CuSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.59
_cell_length_c   6.1
_cell_angle_alpha   100.55
_cell_angle_beta   90.0
_cell_angle_gamma   111.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CuSb
_chemical_formula_sum   'Mg2 Cu1 Sb1'
_cell_volume   85.13
_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
  Mg  Mg0  1  0.0  0.71  0.27  1.0
  Mg  Mg1  1  0.0  0.93  0.74  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.0  0.32  0.01  1.0

Mg Mg Cu Sb
Mg Mg Cu Sb 0 2 o o + 0 3 o o o 1 2 o o o 2 3 - o - 