data_Ca2MgAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   6.28
_cell_length_c   6.28
_cell_angle_alpha   41.8
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgAs
_chemical_formula_sum   'Ca2 Mg1 As1'
_cell_volume   111.64
_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  Ca1  1  0.0  0.0  0.3  1.0
  Ca  Ca2  1  0.12  0.0  0.74  1.0
  Mg  Mg3  1  0.0  0.0  0.57  1.0
  As  As0  1  0.12  0.0  0.85  1.0

data_Ca2MgAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.25
_cell_length_b   4.48
_cell_length_c   6.28
_cell_angle_alpha   110.9
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgAs
_chemical_formula_sum   'Ca2 Mg1 As1'
_cell_volume   111.64
_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  0.3  0.3  1.0
  Ca  Ca1  1  0.88  0.74  0.74  1.0
  Mg  Mg2  1  0.0  0.57  0.57  1.0
  As  As3  1  0.88  0.85  0.85  1.0

Ca Ca Mg As
Ca Ca Mg As 0 2 o o o 1 3 o o o 1 2 o o o 