data_Mg2CuAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   7.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CuAs
_chemical_formula_sum   'Mg2 Cu1 As1'
_cell_volume   73.99
_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  Mg2  1  0.13  0.0  0.33  1.0
  Mg  Mg3  1  0.0  0.0  0.63  1.0
  Cu  Cu1  1  0.0  0.0  0.08  1.0
  As  As0  1  0.13  0.0  0.57  1.0

data_Mg2CuAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   7.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CuAs
_chemical_formula_sum   'Mg2 Cu1 As1'
_cell_volume   73.99
_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  0.0  0.63  1.0
  Mg  Mg1  1  0.13  0.0  0.33  1.0
  Cu  Cu2  1  0.0  0.0  0.08  1.0
  As  As3  1  0.13  0.0  0.57  1.0

Mg Mg Cu As
Mg Mg Cu As 0 2 o o o 0 3 o o o 1 3 o o o 