data_[Ca2Ga7Cu1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.2367]
_cell_length_b [4.2367]
_cell_length_c [10.9588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ca2Ga7Cu]
_chemical_formula_sum '[Ca2 Ga7 Cu1]'
_cell_volume [196.7061]
_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  2  0.0000  0.5000  0.2418  1
  Ga  Ga1  2  0.0000  0.5000  0.6421  1
  Ga  Ga2  2  0.0000  0.5000  0.8695  1
  Ga  Ga3  1  0.0000  0.0000  0.0000  1
  Ga  Ga4  1  0.0000  0.0000  0.5000  1
  Ga  Ga5  1  0.5000  0.5000  0.5000  1
  Cu  Cu6  1  0.5000  0.5000  0.0000  1
]