data_[Ca10Mg2As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.2511]
_cell_length_b [4.4395]
_cell_length_c [7.4416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8678]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca5MgAs4]
_chemical_formula_sum '[Ca10 Mg2 As8]'
_cell_volume [561.4972]
_cell_formula_units_Z [2]
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  4  0.1524  0.0000  0.9632  1
  Ca  Ca1  4  0.1712  0.0000  0.4802  1
  Ca  Ca2  2  0.0000  0.5000  0.5000  1
  Mg  Mg3  2  0.0000  0.5000  0.0000  1
  As  As4  4  0.0270  0.0000  0.2346  1
  As  As5  4  0.1962  0.5000  0.7375  1
]